記述言語：英語   掲載種別：研究論文（学術雑誌）  

<jats:title>Abstract</jats:title>
<jats:p>The applicability of the linear fitting correction with the three-dimensional reference interaction-site model self-consistent field (LFC/3D-RISM-SCF) scheme, a pKa prediction scheme, for methanol solutions was investigated. The correlation between experimental and predicted pKa values of dissociative molecules with phenol, amine, and carboxyl derivatives was examined. The pKa values of the LFC/3D-RISM-SCF results showed a good linear correlation with the experimental pKa. This result demonstrates that the LFC/3D-RISM-SCF method can be applied to a variety of solvents other than water.</jats:p>

DOI： 10.1093/chemle/upad009

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：Wiley  

<jats:title>Abstract</jats:title><jats:p>The fundamental properties of azaporphyrins can be modulated over a wide range by changing the number of <jats:italic>meso</jats:italic>‐nitrogen atoms. Reported herein are the first examples of 5,10,15,20‐tetraaryl‐5‐azaporphyrinium (MTAMAP) salts, which were prepared via metal‐templated cyclization of the corresponding zinc(II) and copper(II) complexes of 10‐aryl‐1‐chloro‐19‐benzoyl‐5,15‐dimesityl‐10‐azabiladiene‐<jats:italic>ac</jats:italic>. The inclusion of one <jats:italic>meso</jats:italic>‐nitrogen atom in the 5,10,15,20‐tetraarylporphyrin skeleton considerably changes the redox and optical properties as well as the degree of aromaticity of the porphyrin ring. The present findings suggest that MTAMAP salts would be promising scaffolds for the development of new azaporphyrin‐based ionic fluorophores and photosensitizers.</jats:p>

DOI： 10.1002/chem.202302148

PubMed

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：Elsevier {BV}  

DOI： 10.1016/j.molliq.2023.122503

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

Theoretical discussions are given on issues in relativistic molecular orbital theory to which the quantum electrodynamics (QED) Hamiltonian is applied. First, several QED Hamiltonians previously proposed are sifted by the orbital rotation invariance, the charge conjugation and time reversal invariance, and the nonrelativistic limit. The discussion on orbital rotation invariance shows that orbitals giving a stationary point of total energy should be adopted for QED Hamiltonians that are not orbital rotation invariant. A new total energy expression is then proposed, in which a counter term corresponding to the energy of the polarized vacuum is subtracted from the total energy. This expression prevents the possibility of total energy divergence due to electron correlations, stemming from the fact that the QED Hamiltonian does not conserve the number of particles. Finally, based on the Hamiltonian and energy expression, the Dirac-Hartree-Fock (DHF) and electron correlation methods are reintroduced. The QED-based DHF equation is shown to give information on positrons from negative-energy orbitals while having the same form as the conventional DHF equation. Three electron correlation methods are derived: the QED-based configuration interactions and single- and multireference perturbation methods. Numerical calculations show that the total energy of the QED Hamiltonian indeed diverged and that the counter term is effective in avoiding the divergence. The relativistic molecular orbital theory presented in this article also provides a methodology for dealing with systems containing positrons based on the QED Hamiltonian.

DOI： 10.1063/5.0145577

PubMed

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：World Scientific Pub Co Pte Ltd  

<jats:p> Singlet–singlet and triplet-triplet energy-transfer processes between anthracenes and porphyrins have received considerable attention in materials chemistry. Herein, we report the first examples of 3,5-bis(10-phenylanthracen-9-yl)benzene-appended porphyrins (BPABPs) designed to study intramolecular energy transfer between two chromophores. The Curtius rearrangement of 3,5-bis(10-phenylanthracen-9-yl)benzoyl azide in the presence of the platinum(II) complex of 5,10,15-tris(3,5-di-tert-butylphenyl)-20-(3-hydroxyphenyl)porphyrin or its free base in toluene afforded the corresponding BPABP. Spectroscopy, cyclic voltammetry, and density functional theory calculations revealed that the anthracene and porphyrin [Formula: see text]-electron systems of the BPABPs are not conjugated and consequently do not affect each other’s absorption properties. In contrast, the BPABPs exhibited considerably different luminescence properties to those of phenyl 3,5-bis(10-phenylanthracen-9-yl)carbamate and 5,10,15-tris(3,5-di-tert-butylphenyl)-20-(3-methoxyphenyl)porphyrins; the anthracene units of the BPABPs show considerably quenched fluorescence compared to that of the reference anthracene, indicative of efficient intramolecular singlet–singlet energy transfer from the anthracene to the porphyrin unit. The phosphorescence quantum yield of the Pt complex of BPABP is comparable to that of the reference Pt-porphyrin, which suggests that intramolecular triplet-triplet energy transfer from the Pt-porphyrin to the anthracene unit is inefficient. The present findings improve our understanding of how structural factors and excited-state energy levels affect energy transfer and triplet-triplet annihilation upconversion processes of covalently linked bisanthracene-appended porphyrins. </jats:p>

DOI： 10.1142/s1088424623500840

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記述言語：その他   掲載種別：研究論文（学術雑誌）   出版者・発行元：{IOP} Publishing  

<jats:title>Abstract</jats:title>
<jats:p>The reference interaction site model self-consistent field (RISM-SCF) method is a combined method of the electronic structure theory of molecules and the integral equation theory of molecular liquids. The RISM-SCF method based on the Dirac-Hartree-Fock wave function, recently proposed, is applied to a chemical reaction, specifically, a Menshutkin reaction in aqueous solution. The Helmholtz energy profile along the reaction coordinate is calculated and the characteristics of the reaction are discussed based on energy component analysis.</jats:p>

DOI： 10.1088/1757-899x/1280/1/012002

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記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/acs.jpcb.3c00343

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記述言語：その他   掲載種別：研究論文（学術雑誌）   出版者・発行元：Wiley  

DOI： 10.1002/jcc.27009

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その他リンク： https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.27009

記述言語：その他   掲載種別：研究論文（学術雑誌）   出版者・発行元：Wiley  

DOI： 10.1002/cptc.202200100

Scopus

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その他リンク： https://onlinelibrary.wiley.com/doi/full-xml/10.1002/cptc.202200100

記述言語：その他   掲載種別：研究論文（学術雑誌）   出版者・発行元：American Chemical Society (ACS)  

DOI： 10.1021/acs.jcim.2c00192

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：Elsevier {BV}  

The three-dimensional reference interaction-site model self-consistent field (3D-RISM-SCF) theory is an electronic structure theory of solvated molecules, which can handle the electronic polarization of the solute molecule induced by the interaction with the solvent, whereas the electronic polarization of solvent molecules is ignored. Here, the solvent-polarizable model is implemented to take into account the electronic polarization of solvent molecules. It is applied to the water molecule in an aqueous solution and the p-nitroaniline molecule in an aqueous solution, and the effects of the solvent polarization on the properties of these solutes are demonstrated.

DOI： 10.1016/j.cplett.2022.139579

Web of Science

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：The Chemical Society of Japan  

The synthesis, excited state dynamics, and substituent effect on the 1O2-generation efficiency of several copper(II) complexes of 5,15-diazaporphyrin (CuDAPs) bearing peripheral substituents are reported. 10,20-Diaryl-CuDAPs were prepared via a new method consisting of metal-templated cyclization and N-dealkylation as key steps. The effect of the β-substituents on the optical and redox properties of CuDAP was stronger than that of the meso-aryl groups, which can be explained by considering the characteristics of the HOMO and LUMO of the DAP ring. The excited state dynamics and 1O2-generation efficiency of CuDAPs were studied using time-resolved spectroscopic techniques; the electronic effect of the meso-aryl groups on the triplet lifetime and 1O2-generation quantum yield was relatively weak, whereas that of the β-(1-pyrazolyl) groups was appreciable. The analysis of the temperature dependence of phosphorescence spectra of 10,20-bis(2,4,6-trimethylphenyl)-CuDAP allowed the energy gap between the excited trip-quartet and trip-doublet states to be determined. The relatively long triplet lifetimes of CuDAPs show their potential for future application as photosensitizers.

DOI： 10.1246/bcsj.20220002

Scopus

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

<jats:p>The protonation/deprotonation reaction is one of the most fundamental processes in solutions and biological systems. Compounds with dissociative functional groups change their charge states by protonation/deprotonation. This change not only significantly alters the physical properties of a compound itself, but also has a profound effect on the surrounding molecules. In this paper, we review our recent developments of the methods for predicting the Ka, the equilibrium constant for protonation reactions or acid dissociation reactions. The pKa, which is a logarithm of Ka, is proportional to the reaction Gibbs energy of the protonation reaction, and the reaction free energy can be determined by electronic structure calculations with solvation models. The charge of the compound changes before and after protonation; therefore, the solvent effect plays an important role in determining the reaction Gibbs energy. Here, we review two solvation models: the continuum model, and the integral equation theory of molecular liquids. Furthermore, the reaction Gibbs energy calculations for the protonation reactions require special attention to the handling of dissociated protons. An efficient method for handling the free energy of dissociated protons will also be reviewed.</jats:p>

DOI： 10.3390/j4040058

記述言語：その他   掲載種別：研究論文（学術雑誌）  

This work reports a series of covalently linked hybrids comprising 5,10,15,20-tetraaryl-5,15-diazaporphyrinoids (M-TADAP; M = Ni, Zn, Cu) and amines. M-TADAP-amine hybrids were prepared via the metal-templated cyclization of the corresponding metal(II)-dipyrrin complexes and redox reactions on the DAP unit. In the UV/vis/near-IR absorption spectra of the hybrids containing an 18π-electron DAP ring, broad charge-transfer bands were observed, reflecting the electron-donating property of the para-aminophenyl groups and the electron-accepting property of the 18π TADAP dication. The electrochemical behavior of the M-TADAP-amine hybrids was strongly dependent on the structure of the peripheral amine units. Further electrochemical oxidation of the hybrids bearing N-Ph groups conceivably generated amine-centered radicals, which sequentially underwent irreversible coupling to form benzidine-linked M-TADAP polymer films. The Ni-TADAP-benzidine polymer exhibited the electric conductivity of 2×10−3 S m−1.

DOI： 10.1002/cplu.202100429

記述言語：英語   掲載種別：研究論文（学術雑誌）  

A computational method to investigate the global conformational change of a protein is proposed by combining the linear response path following (LRPF) method and three-dimensional reference interaction site model (3D-RISM) theory, which is referred to as the LRPF/3D-RISM method. The proposed method makes it possible to efficiently simulate protein conformational changes caused by either solutions of varying concentrations or the presence of cosolvent species by taking advantage of the LRPF and 3D-RISM. The proposed method is applied to the urea-induced denaturation of ubiquitin. The LRPF/3D-RISM trajectories successfully simulate the early stage of the denaturation process within the simulation time of 300 ns, whereas no significant structural change is observed even in the 1 μs standard MD simulation. The obtained LRPF/3D-RISM trajectories reproduce the mechanism of the urea denaturation of ubiquitin reported in previous studies, and demonstrate the high efficiency of the method.

DOI： 10.1002/jcc.26481

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/jcc.26502

記述言語：その他   掲載種別：研究論文（学術雑誌）  

This paper presents a novel series of chemically stable and redox-switchable 20π, 19π, and 18π5,10,15,20-tetraaryl-5,15-diazaporphyrinoids (TADAPs) that have two alkyl-chain straps above and below the diazaporphyrin ring. Three types of doubly strapped TADAPs were prepared as nickel(II) complexes using meso-N-(2,6-dihydroxyphenyl)-substituted TADAP and the corresponding aliphatic diacids as precursors. Theoretical calculations revealed that regardless of their oxidation states, all strapped TADAPs had essentially flat π-planes. It was found that the alkyl-chain straps slightly affected the optical and electrochemical properties of the DAP rings, particularly in the oxidized forms. 1H NMR spectroscopy was used to evaluate the antiaromatic character of the 20πTADAPs and the aromatic character of the 18πTADAP dications, and it was observed that they displayed paratropic and diatropic ring-current effects, respectively, on the chemical shifts of methylene protons in the spatially separated alkyl chains. The degree of shielding and deshielding depended on the position of the methylene units; it decreased with increase in separation from the π-plane and central axis of the porphyrin ring. The NMR experiments also revealed that the degree of the diatropic ring currents was clearly related to the π-electron density of the porphyrin ring; the ring-current effects decreased as the charge increased from 0 to +2. These findings are also qualitatively supported by the nucleus-independent chemical shifts.

DOI： 10.1021/acs.joc.0c02433

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Two-electron repulsion operator formulas for the second- and third-order Douglas–Kroll (DK2 and DK3) method were derived and implemented. The formulas were applied to helium-like ions with Z = 10, 20, …, 130, and to rare gas atoms. The energies obtained for the DK2 and DK3 two-electron operators showed differences from the four-component method that were one order of magnitude smaller than those of the nonrelativistic and DK1 two-electron operators. Approximation formulas for the small component-type two-electron integrals were also derived; they were applied to the helium-like ions with Z = 80 and 130 and were numerically confirmed to reproduce unapproximated values very accurately.

DOI： 10.1016/j.cplett.2020.138158

記述言語：その他   掲載種別：研究論文（その他学術会議資料等）  

The applicability of density functional theory (DFT) and wave function theory combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of transition metal aqua complexes was examined using [Cr(H O) ] in aqueous solution as an example. DFTs with hybrid functionals, multiconfigurational self-consistent field followed by perturbation theory, and coupled-cluster singles and doubles (CCSD) followed by the equation of motion CCSD, gave reasonable d-d transition energies. 2 6 3+

DOI： 10.1088/1757-899X/773/1/012061

記述言語：その他   掲載種別：研究論文（学術雑誌）  

We report on the synthesis and optical, magnetic, and electrochemical properties of nickel(II) and copper(II) complexes of 5,10,15,20-tetraaryl-5,15-diazaporphyrin–tertiary amine (TADAP–TA) conjugates. Metal-templated cyclization reactions of 9-(4-(dimethylamino)phenyl)amino-1-chloro-5-mesityldipyrrin and 9-(4-(diphenylamino)phenyl)amino-1-chloro-5-mesityldipyrrin (mesityl = 2,4,6-trimethylphenyl) with nickel(II) or copper(II) acetate afforded the corresponding metal(II) complexes of TADAP–TA. The 20[Formula: see text], 19[Formula: see text], and 18[Formula: see text] oxidation states of the DAP ring in the TADAP – TAs were reversibly interconvertible by redox reactions. NMR spectroscopy of the 20[Formula: see text] and 18[Formula: see text] Ni-TADAP – TAs revealed their antiaromatic and aromatic characters, respectively, whereas electron paramagnetic resonance spectroscopy of the 19[Formula: see text] Ni-TADAP–TAs showed effective delocalization of an unshared electron spin in the DAP ring. The interconversion between the three oxidation states of TADAP – TAs also caused a distinct change in the optical properties of the DAP [Formula: see text]-electron system. Notably, all the 18[Formula: see text] dications exhibited weak and broad absorption bands in the near infrared region owing to the charge-transfer from the peripheral tertiary amine units (donor) to the cationic DAP center (acceptor). Cyclic voltammetry of TADAP – TAs exhibited the reversible 20[Formula: see text]/19[Formula: see text] and 19[Formula: see text]/18[Formula: see text] redox couples and the irreversible amine oxidation at the periphery. The electrochemical oxidation of the Ni-TADAP–triphenylamine conjugate generated reactive ammoniumyl radicals, which underwent intermolecular coupling to form a polymer of TADAP–TA on the electrode surface.

DOI： 10.1142/s1088424619500822

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Ferric hexacyanoferrate (FeHCF) or Prussian blue (PB) exhibits selective alkali ion adsorption and has great potential for use in various applications. In the present work, alkali ion (Li , Na , K , and Cs ) and water configurations in defective PB (d-PB) were studied by using the statistical mechanics of molecular liquids. The three-dimensional (3D) distribution functions of the ions and water were determined by solving the 3D-reference interaction site model (RISM) equation of systems of a unit lattice of d-PB in electrolyte solutions, i.e., LiCl, NaCl, KCl, and CsCl. The results show the difference in the ion-water configurations and distributions between small (Li and Na ) and large ions (K and Cs ). The adsorption sites of Li and Na are located off-center and lie on the diagonal axis. By contrast, the larger ions, K and Cs , are adsorbed at the center of the unit cell. The degree of dehydration due to the adsorption of alkali ions indicates that there was no water exchange during Li and Na adsorption, whereas two and three water molecules were removed after adsorption of K or Cs in the unit cell. + + + + + + + + + + + + + + + +

DOI： 10.1039/C9CP04355A

記述言語：英語   掲載種別：研究論文（学術雑誌）  

The state-averaged multiconfiguration self-consistent field (MCSCF) method was implemented to the reference interaction site model and three-dimensional reference interaction site model (RISM and 3D-RISM) SCF schemes, where the electronic structures of multiple states and solvation structure are determined simultaneously by the state-averaged MCSCF method and state-specific RISM-SCF/3D-RISM-SCF scheme, respectively, in a single calculation. The method was applied to the potential energy curves of the low-lying states of NaCl in aqueous solution and solvation shifts of the excitation energy of formaldehyde and p-nitroaniline. The results showed good agreement with those of the state-specific MCSCF and/or experiments.

DOI： 10.1016/j.cplett.2019.05.051

記述言語：英語   掲載種別：研究論文（学術雑誌）  

The effect of molecular orientational correlations on the solvation free energy (SFE) of one-dimensional and three-dimensional reference interaction site models (1D- and 3D-RISM) is investigated. The repulsive bridge correction (RBC) and the partial wave (PW) expansion are representative approaches for accounting for the orientational correlation partially lacking in original 1D- and 3D-RISM. The SFEs of 1D- and 3D-RISM for a set of small organic molecules are compared with the simulation results. Accordingly, the SFE expressions, based on RBC and PW, provide more accurate results than those of the uncorrected HNC or KH SFE expressions, which indicates that accounting for molecular orientational dependencies significantly contributes to the improvement of the SFE. The SFE component analysis indicates that the nonpolar component mainly contributes to the correction. The dependence of the error in the RISM SFE on the number of solute sites is examined. In addition, we discuss the differences between 1D- and 3D-RISM through the effect of these corrections.

DOI： 10.1021/acs.jcim.9b00330

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution
The molecular and solvation structures of the hydrated Cu ions and their excitation spectra were investigated using the Kohn-Sham density functional theory (DFT) and the three-dimensional reference interaction site model (3D-RISM) self-consistent field method. Five stable geometrical structures were found to exist in aqueous solution: the distorted octahedral [Cu(H O) ] in C and D symmetries, the square pyramidal and trigonal bipyramidal [Cu(H O) ] , and the square planar [Cu(H O) ] . The distorted octahedral structure in the C symmetry is preferred in [Cu(H O) ] , and the square pyramidal and trigonal bipyramidal [Cu(H O) ] show almost the same stability. Among these geometries, the six-coordinate complex [Cu(H O) ] in the C symmetry had the lowest Helmholtz energy. [Cu(H O) ] had a distorted octahedral structure, that is, two long axial bonds and four short equatorial bonds. The spatial and radial distribution function analyses for [Cu(H O) ] and [Cu(H O) ] showed that [Cu(H O) ] and [Cu(H O) ] had one and two solvent water molecules that constituted a distorted octahedron with ligand water distribution. The coordination numbers (CNs) derived from the distribution functions were 5.2-5.4 for [Cu(H O) ] and 5.3 for [Cu(H O) ] . These results indicated that the Cu ion in an aqueous solution had 5-6 coordination water molecules in the first hydration shell and some structures with different CNs may interchange in the solution. The excitation energies and electronic configurations of low-lying d-d excited states were calculated using the time-dependent DFT with the electric field generated by 3D-RISM. The orbital energies and electronic configurations were in a similar picture to those of the classical crystal field theory because of the highly symmetrical features of all structures. In [Cu(H O) ] , the degeneracies of orbitals were resolved, whereas in [Cu(H O) ] and [Cu(H O) ] , weak and strong quasi-degeneracies remained. As a result, only the four-coordinate complex generated third and fourth excited states, whereas in other complexes, there were no obvious characters of degeneracies. The resulting excitation energies were in good agreement with the absorption spectra. 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2 6 i 2h 2 5 2 4 i 2 6 2 5 2 6 i 2 6 2 5 2 4 2 5 2 4 2 5 2 4 2 6 2 5 2 4

DOI： 10.1021/acs.jpca.9b01364

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Nickel(II) and copper(II) complexes of redox-switchable 20π, 19π, and 18π 5,15-dialkyl-10,20-diaryl-5,15-diazaporphyrins were prepared through a metal-templated cyclization method. Furthermore, the terminal silyloxy groups in the peripheral N-alkyl chains were transformed into hydroxy groups by deprotection. It is worth noting that redox reactions between the 19π and 18π systems bearing hydroxy groups caused a change in the water solubility of the diazaporphyrin chromophore.

DOI： 10.1002/ajoc.201900085

記述言語：英語   掲載種別：研究論文（学術雑誌）  

The synthesis, aromaticity, and optical and electrochemical properties of zinc(II) complexes of 10,15,20-triaryl-15-aza-5-oxaporphyrin (TriAAOP) were investigated. Metal-templated cyclization of a zinc(II) 1,19-dichloro-5,10,15-triaryl-10-azatetrapyrrin complex with an oxygen source afforded 20π TriAAOP in the neutral form. Oxidation of 20π TriAAOP with silver (I) hexafluorophosphate generated the 19π radical cation or 18π dication depending on the content of oxidant used. The interconversion between the three oxidation states (18π, 19π, and 20π) resulted in distinct changes in the aromaticity and optical properties of the 15-aza-5-oxaporphyrin π-system. Nuclear magnetic resonance spectroscopy of 20π TriAAOP revealed its antiaromatic character, whereas that of the 18π TriAAOP dication showed its aromatic character. The combined effect of the two meso-heteroatoms was directly reflected in the redox properties of the porphyrin ring; TriAAOP was reduced more easily and more difficult to oxidize than the zinc(II) complex of 5,10,15,20-tetraaryl-5,15-diaz-aporphyrin (TADAP). In the ultraviolet-visible-near–infrared spectra of the materials, the lowest-energy electronic excitations of the 19π and 18π TriAAOP derivatives were considerably red-shifted compared with those of the isoelectronic TADAP derivatives. Based on the results of density functional theory calculations, it was concluded that the observed differences between TriAAOP and TADAP would arise from the high electronegativity of oxygen; specific frontier orbitals of the TriAAOP π-systems were energetically stabilized relative to those of the TADAP π-system. The present findings corroborate that the meso-modification of a porphyrin rings with different kinds of heteroatoms is a promising strategy to fine tune their light-response properties that are switchable by reversible single electron transfer processes.

DOI： 10.1002/hc.21456

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1246/bcsj.20180123

記述言語：英語   掲載種別：研究論文（学術雑誌）  

A scheme for quantitatively computing the acid dissociation constant, pK , of hydrated molecules is proposed. It is based on the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory coupled with the linear fitting correction (LFC) scheme. In LFC/3D-RISM-SCF, pK values of target molecules are evaluated using the Gibbs energy difference between the protonated and unprotonated states calculated by 3D-RISM-SCF and the parameters fitted by the LFC scheme to the experimental values of training set systems. The pK values computed by LFC/3D-RISM-SCF show quantitative agreement with the experimental data. a a a

DOI： 10.1039/C8CP04354J

記述言語：英語   掲載種別：研究論文（学術雑誌）  

A scheme for quantitatively computing the acid dissociation constant, pKa, of hydrated molecules is proposed. It is based on the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory coupled with the linear fitting correction (LFC) scheme. In LFC/3D-RISM-SCF, pKa values of target molecules are evaluated using the Gibbs energy difference between the protonated and unprotonated states calculated by 3D-RISM-SCF and the parameters fitted by the LFC scheme to the experimental values of training set systems. The pKa values computed by LFC/3D-RISM-SCF show quantitative agreement with the experimental data.

DOI： 10.1039/c8cp04354j

記述言語：英語   掲載種別：研究論文（学術雑誌）  

The synthesis and optical, electrochemical, and magnetic properties of nickel(II) complexes of 5,10,20-triaryl-5,15-diazaporphyrin (TriADAP) are reported. Metal-templated cyclization of unsymmetrically substituted nickel(II)-bis(1-amino-9-chloro-5-mesityldipyrrin; mesityl = 2,4,6-trimethylphenyl) complexes afforded the corresponding TriADAPs or 5-aryl-15-benzyl-10,20-dimesityl-5,15-diazaporphyrin, depending on the combination of base and solvent. The latter macrocycle was converted to TriADAP by deprotection of the N-benzyl group through Pd/C-promoted hydrogenation. TriADAPs were isolated in both 18π (cation) and 19π (neutral) forms. The interconversion between these two oxidation states resulted in a distinct change in the optical properties of the DAP π-system. NMR spectroscopy of the 18π TriADAP cations showed that they had aromatic character, whereas EPR spectroscopy of the 19π TriADAP showed a highly delocalized electron spin of the π-radical. The para substituents of the N-aryl groups of TriADAPs had a small but distinct impact on their HOMO and LUMO energies. The change in the net charge of one electron was directly reflected in the redox properties of the DAP ring; TriADAP was more easily reduced and less easily oxidized than DAP. The difference in the net charge was also reflected by the shielding of the pyrrolic β-protons observed in the 1H NMR spectra. The present results confirm that TriADAP is a highly promising framework for constructing a new class of azaporphyrin-based materials with 18π-19π redox-switchable optical and magnetic properties.

DOI： 10.1142/S1088424618500529

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Direct and Regioselective Amination of β-Unsubstituted 5,15-Diazaporphyrins with Amines: A Convenient Route to Near-Infrared-Responsive Diazaporphyrin Sensitizers
We have established a convenient method for the base-promoted direct amination of β-unsubstituted 5,15-diazaporphyrins (DAPs) with secondary and primary amines to produce 3,7,13,17-tetraamino- and 3-amino-DAPs, respectively, regioselectively. The amino groups attached at the periphery cause significant red shifts of the absorption bands as a result of their perturbation of the HOMO and/or LUMO in the DAP π-system. The palladium complex of a 3,7,13,17-tetrakis(diphenylamino)-DAP generated singlet oxygen in high yield under irradiation with near-infrared light.

DOI： 10.1002/anie.201800471

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/ange.201800471

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox‐Switchable 20π, 19π, and 18π 5,10,15,20‐Tetraaryl‐5,15‐diazaporphyrinoids
In spite of significant advances in redox-active porphyrin-based materials and catalysts, little attention has been paid to 20π and 19π porphyrins because of their instability in air. Here we report the meso-modification of 5,10,15,20-tetraarylporphyrin with two nitrogen atoms, which led to redox-switchable 20π, 19π, and 18π 5,10,15,20-tetraaryl-5,15-diazaporphyrinoids (TADAPs). Three kinds of metal(II) complexes and free bases of TADAP were prepared by the metal-templated annulation of the corresponding metal-bis(dipyrrin) complexes. The inductive and resonance effects of the meso-nitrogen atoms on the aromatic, optical, electrochemical, and magnetic properties of the entire TADAP π-systems were assessed by using various spectroscopic measurements and density functional theory calculations. The aromaticity and π–π* electronic transition energies of the TADAPs varied considerably, and were shown to be dependent on the oxidation states of the π-systems. In contrast to the isoelectronic 5,10,15,20-tetraarylporphyrin derivatives, the 20π and 19π TADAPs were chemically stable under air. In particular, the 19π TADAP radical cations were extremely stable towards dioxygen, moisture, and silica gel. This reflected the low-lying singly occupied molecular orbitals of their π-systems and the efficient delocalization of their unshared electron spin. The capability of MgTADAP to catalyze aerobic biaryl formation from aryl Grignard reagents was demonstrated, which presumably involved a 19π/20π redox cycle.

DOI： 10.1002/chem.201703664

記述言語：英語   掲載種別：研究論文（学術雑誌）  

The excitation energy of Brooker's merocyanine in water–methanol mixtures shows nonlinear behavior with respect to the mole fraction of methanol, and it was suggested that this behavior is related to preferential solvation by methanol. We investigated the origin of this behavior and its relation to preferential solvation using the three-dimensional reference interaction site model self-consistent field method and time-dependent density functional theory. The calculated excitation energies were in good agreement with the experimental behavior. Analysis of the coordination numbers revealed preferential solvation by methanol. The free energy component analysis implied that solvent reorganization and solvation entropy drive the preferential solvation by methanol, while the direct solute–solvent interaction promotes solvation by water. The difference in the preferential solvation effect on the ground and excited states causes the nonlinear excitation energy shift. © 2017 Wiley Periodicals, Inc.

DOI： 10.1002/jcc.24902

記述言語：英語   掲載種別：研究論文（学術雑誌）  

The specific adsorption of alkali ions, Li , Na , K , and Cs , in electrolyte solutions on Prussian blue (PB) is investigated by using the three-dimensional (3D) reference interaction site-model (RISM) theory. The results from 3D-RISM show dramatically different adsorption sites between large ions (K and Cs ) and small ions (Li and Na ). The small ions are adsorbed at the channel entrance sites without the water–ion exchange mechanism. In contrast, the large ions are adsorbed in PB by the water–ion exchange mechanism, and the adsorption site of large ions is located at the center of the cage or at the interstitial site. + + + + + + + +

DOI： 10.1016/j.cplett.2017.06.053

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Back Cover: Unsymmetrically Substituted Donor-π-Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties (ChemPlusChem 5/2017)
The first examples of unsymmetrical -substituted donor--acceptor (D--A)-type 5,15-diazaporphyrin (DAP) sensitizers with both p-aminophenyl and p-carboxyphenyl groups at their peripheral 3-, 7-, 13-, and/or 17-positions have been synthesized for use in dye-sensitized solar cells (DSSCs). UV/Vis absorption and emission spectroscopy, electrochemical measurements, and DFT calculations revealed that these D--A dyes exhibit high light-harvesting properties over the whole visible range because of the intrinsic charge-transfer character of their electronic transitions. The cell performances of TiO2-based DSSCs fabricated with the newly prepared DAP derivatives were evaluated under standard AM1.5 conditions. Among the four dyes examined, 13,17-bis(p-carboxyphenyl)-3,7-bis[p-(N,N-dimethylamino)phenyl]-DAP showed the highest power conversion efficiency (2.0%), which was 20times larger than that obtained with 3-(p-carboxyphenyl)-DAP. These results show that the DAP chromophore could be used as the electron-accepting unit in various types of functional dyes.

DOI： 10.1002/cplu.201700119

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Unsymmetrically Substituted Donor-π-Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties
The first examples of unsymmetrical β-substituted donor–π–acceptor (D–π–A)-type 5,15-diazaporphyrin (DAP) sensitizers with both p-aminophenyl and p-carboxyphenyl groups at their peripheral 3-, 7-, 13-, and/or 17-positions have been synthesized for use in dye-sensitized solar cells (DSSCs). UV/Vis absorption and emission spectroscopy, electrochemical measurements, and DFT calculations revealed that these D–π–A dyes exhibit high light-harvesting properties over the whole visible range because of the intrinsic charge-transfer character of their electronic transitions. The cell performances of TiO -based DSSCs fabricated with the newly prepared DAP derivatives were evaluated under standard AM1.5 conditions. Among the four dyes examined, 13,17-bis(p-carboxyphenyl)-3,7-bis[p-(N,N-dimethylamino)phenyl]-DAP showed the highest power conversion efficiency (2.0 %), which was 20 times larger than that obtained with 3-(p-carboxyphenyl)-DAP. These results show that the DAP chromophore could be used as the electron-accepting π unit in various types of functional dyes. 2

DOI： 10.1002/cplu.201700051

記述言語：英語   掲載種別：研究論文（学術雑誌）  

NH-bridged and pyrazine-fused metallodiazaporphyrin dimers have been prepared from nickel(II) and copper(II) complexes of 3-amino-5,15-diazaporphyrin by Pd-catalyzed C−N cross-coupling and oxidative dimerization reactions, respectively. The synergistic effects of the nitrogen bridges and meso-nitrogen atoms play major roles in enhancing the light-harvesting properties and delocalization of an electron spin over the entire π-skeletons of the metallodiazaporphyrin dimers.

DOI： 10.1002/asia.201700204

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1088/0953-8984/28/34/344005

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.molliq.2015.12.063

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/anie.201510734

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/jcc.23980

記述言語：英語   掲載種別：研究論文（学術雑誌）  

The syntheses and optical/electrochemical properties of 3-aryl-10,20-dimesityl-5,15-diazaporphyrin-metal complexes (MDAPs; mesityl = 2,4,6-trimethylphenyl; M = Ni , Zn ) are reported. Treatment of 3-bromo-MDAPs with arylboronic acids in the presence of a Pd catalyst and a bulky phosphine ligand in a dioxane-water mixed solvent afforded the corresponding 3-aryl-MDAPs in moderate to good yields. X-ray crystallographic analysis of p- EtO ₂ CC ₆ H ₄- NiDAP showed that the β-aryl group was tilted toward the NiDAP ring, with a dihedral angle of 21.7°. In the UV-visible absorption spectra, all the Ar-MDAPs showed intense Q-bands attributable to HOMO-to-LUMO transitions. The para substituents were found to influence the HOMO energies, which eventually resulted in fine tuning of the HOMO–LUMO gaps of the diazaporphyrin chromophores. It is worth noting that the p- Ph ₂ NC ₆ H ₄- ZnDAP showed broad absorption and emission bands in the visible-near-infrared regions. The large Stokes shifts and their linear solvation energy relationships vs. orientation polarizability show that this Ph ₂ N -substituted derivative has intrinsically high charge transfer from the triphenylamine (donor) to the ZnDAP (acceptor) unit. These experimental observations were supported by theoretical calculations for model Ar-ZnDAP compounds. These results confirm that the introduction of a highly electron-donating aryl group at the peripheral β-carbon is a promising strategy for enhancing the light-harvesting and light-emitting abilities of diazaporphyrin-based π-systems in the visible-near-infrared regions.

DOI： 10.1142/s1088424615500509

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Synthesis and Photophysical Properties of Two Diazaporphyrin-Porphyrin Hetero Dimers in Polar and Nonpolar Solutions
Two diazaporphyrin (DAP)-porphyrin hetero dimers, in beta-meso and beta-beta configurations, were prepared to study their photoinduced intramolecular electron transfer properties. The two meso nitrogen atoms in the porphyrin ring of DAP change its redox potential, making DAP more easily reduced, compared to its porphyrin counterpart. A charge-transfer from porphyrin to DAP in both hetero dimers was verified by versatile optical spectroscopic methods. The steady-state fluorescence spectra indicated an efficient intramolecular exciplex formation for both dimers. For the beta-meso dimer, ultrafast time-resolved spectroscopic methods revealed the subpicosecond formation of two types of primary short-living (1-18 ps) intramolecular exciplexes, which relaxed in toluene to form a long-living final exciplex (1.4 ns) followed by a longer-living charge transfer complex (>5 ns). However, in benzonitrile, the lifetime of the final exciplex was longer (660 ps) as was that of the charge transfer complex (180 ps). The beta-beta analogue formed similar short-living exciplexes in both solvents, but the final exciplex and the charge transfer state had significantly shorter lifetimes. The electrochemical redox potential measurements and density functional theory calculations supported the proposed mechanism.

DOI： 10.1021/jp510903a

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.4921432

記述言語：その他   掲載種別：研究論文（学術雑誌）  

<p>Correction for ‘9,9′-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals’ by Tatsuya Aotake et al., Chem. Commun., 2015, DOI: 10.1039/c4cc10104a.</p>

DOI： 10.1039/c5cc90112j

記述言語：日本語   掲載種別：研究論文（学術雑誌）  

21aAF-5 Theoretical prediction of pKa values of amino acids using 3D-RISM-SCF

DOI： 10.11316/jpsgaiyo.70.1.0_3238

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Stable 9,9'-anthryl-anthroxyl radicals were synthesized and isolated, and the structures were fully characterized by single crystal X-ray diffraction analysis and ESR measurement. The resonance structure and steric protection of the peripheral positions and the most reactive 9-position of anthracene prolong the half-life of the radical in solution to 11 days.

DOI： 10.1039/c4cc10104a

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/chem.201405482

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.molliq.2014.02.013

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/hc.21188

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/chem.201304626

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.jphotochemrev.2013.10.003

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2013.08.004

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/jp405876g

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/ic301835c

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/chem.201201399

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/chem.201200463

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1143/jpsjs.81sa.sa024

記述言語：英語   掲載種別：研究論文（学術雑誌）  

The generalized hybrid orbital (GHO) method is implemented at the second-order approximate coupled cluster singles and doubles (CC2) level for quantum mechanical (QM)/molecular mechanical (MM) electronic excited state calculations. The linear response function of CC2 in the GHO scheme is derived and implemented. The new implementation is applied to the first singlet excited states of three aromatic amino acids, phenylalanine, tyrosine, and tryptophan, and also bacteriorhodopsin for assessment. The results obtained for aromatic amino acids agreed well with the full QM CC2 calculations, while the calculated excitation energies of bacteriorhodopsin and its chromophore, all-trans retinal, reproduced the environmental shift of the experimental data. For the bacteriorhodopsin case, the environmental shift of GHO also showed good agreements with the experimental data. The contribution of the quantum effect of certain moieties in the excited states is elucidated by changing the partitioning of QM and MM regions.

DOI： 10.1039/c1cp20438f

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/ct2000205

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Vibrational circular dichroism (VCD) spectra were measured on the chloroform solutions of a series of mixed-ligand diamagnetic Co(III) complexes, [Co(tfac)(n)(acac)(3-n)] (n = 0-3, tfac = 1,1,1-trifluoro-2,4-pentanedionato; acac = acetylacetonato). Distinct differences were observed in the VCD spectra among the geometrical isomers of the same ligand composition. Such differentiation was hardly possible by their infra-red spectra alone. The structural identification of these isomers was performed in conjunction with DFT calculations.

DOI： 10.1039/c0dt01342k

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.3506616

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/jp1019872

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.3359857

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.3359854

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/jo902060b

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.3116787

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Excited states of three 7-aminocoumarin derivatives, coumarin 120 (7-amino-4-methylcoumarin), pyrrolyl coumarin 7-(1H-pyrrol-1-yl)-4-methyl-2H-1-benzopyran-2-one, and carbazole-coumarin hybrid 10H-4-methyl-2H-2-oxopyrano[5,6-b]carbazole, have been studied using B3LYP time-dependent density functional theory (TDDFT). The solvent effect has been taken Into account using the polarizable continuum model. The spectra calculated using TDDFT agree well with the experimental absorption spectra. The electronic structures and the solvent effect for the low-lying singlet excited states have been investigated. The HOMO of the pyrrolyl coumarin is localized on the pyrrolyl ring, while the HOMO in the other 7-aminocoumarins is delocalized over the entire molecule. This leads to the weak fluorescence of the pyrrolyl coumarins found in experiments. The HOMO and next HOMO in carbazole-coumarin hybrids have similar orbital energy values, which is not the case in the other 7-aminocoumarin derivatives. This leads to the additional peaks found in the 30,000-40,000 cm(-1) region of the observed absorption spectra, which are specific for carbazole-coumarin hybrids. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1940-1949, 2009

DOI： 10.1002/qua.22019

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Multiconfigurational second-order quasidegenerate perturbation theory (MCQDPT) calculations were performed for the LaF+ molecule, with one LaF2+ and four LaF+ Dirac-Fock-Roothaan (DFR) spinor sets. The best spinor set was that of LaF2+, which gave the lowest total energies and also the best excitation energies for any state considered. The MCQDPT calculations with the cation and neutral molecular spinors were also performed for LaF. The MCQDPT with the cation spinors gave the lowest total energies for all states under consideration, and the calculated excitation energies compared best with experiment. We prefer the LaF+ spinor set to those of LaF. These calculations indicate that the DFR spinor set for the (n-1) electron system is adequate for treating the molecular electronic system having n electrons. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1898-1904, 2009

DOI： 10.1002/qua.22013

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Core-modified isophlorin-metal complexes were successfully prepared by redox-coupled complexation of P,S,N(2)-hybrid porphyrin with zerovalent palladium, nickel, and platinum. In this transformation, the core-phosphorus atom plays crucial roles in enhancing the electron-accepting ability of the 18(Pi) porphyrin ring and stabilizing the 20(Pi) isophlorin ring owing to high P-M affinity. The isolated Pd and Pt complexes are chemically stable under ambient conditions. The Pd-P,S,N(2) isophlorin complex was structurally characterized by X-ray crystallography, which revealed a distorted 20(Pi) plane with a square planar palladium(II) center, Experimental ((1)H, UV-vis, and X-ray) and theoretical (density functional theory calculations) results suggest that the P,S,N(2)-isophlorin-metal complexes possess nonaromaticity in terms of both magnetic and geometrical criteria.

DOI： 10.1021/ja807742g

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.2924118

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/jp7096197

記述言語：英語   掲載種別：研究論文（学術雑誌）  

Monophosphaporphyrins: Oxidative π-extension at the peripherally fused carbocycle of the phosphaporphyrin ring

DOI： 10.1021/ol7029118

記述言語：英語   掲載種別：研究論文（その他学術会議資料等）  

Liquid sodium is used as the coolant of the fast breeder reactor (FBR). A weak point of sodium is a high chemical reactivity with water or oxygen. So an idea of chemical reactivity suppression of liquid sodium itself is proposed. The idea is that nano-meter size particles (hereafter called nano-particles) are dispersed in liquid sodium, and an atomic interaction which is generated between nano-particle and sodium atoms is applied to suppress the chemical reactivity. We call sodium that has dispersed the nano-particle a Nano-fluid. Three key technologies which are the trial manufacture of Nano-fluid, the reaction property of the Nano-fluid and applicability of Nano-fluid to FBR Plant have been carried out to develop the Nano-fluid.

DOI： 10.1115/icone16-48367

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/asia.200700191

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2007.06.077

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2007.05.066

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2007.05.004

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.2733647

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/ol0622763

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.chemphys.2006.06.043

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.2178798

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.2161182

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.chemphys.2005.06.006

記述言語：英語   掲載種別：研究論文（学術雑誌）  

This chapter focuses on development of abinitio multireference-based perturbation theory, exchange and correlation functionals in density functional theory, and molecular theory including relativistic effects. The new developed methodologies in quantum chemistry, particularly the multireference-based perturbation theory for describing chemical reactions and excited states, relativistic molecular theory to treat heavy elements, parameter-free (less) and long-range corrected (LC) exchange and correlation functionals in density functional theory, highly efficient algorithms for calculating molecular integrals over generally contracted Gaussians, etc. UTCHEM is a research product of work to develop new and better theoretical methods in quantum chemistry. Most of the codes have been developed recently by Hirao's group at the University of Tokyo. The basic philosophy behind UTCHEM is to develop methods that allow an accurate and efficient computational chemistry of electronic structure problems for molecular systems in both the ground and excited states. UTCHEM also contains codes for well-developed methods such as MPn, CI, and CC, etc., which are standard in most quantum chemistry programs. © 2005 Elsevier B.V. All rights reserved.

DOI： 10.1016/B978-044451719-7/50063-9

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2004.10.141

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/om0494115

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/jp047957z

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/jp031133k

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1007/s00214-003-0477-8

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1007/s00214-003-0473-z

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/jcc.10311

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/la034546l

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.5012/bkcs.2003.24.6.812

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.1563618

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1002/jcc.10050

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/s1380-7323(02)80004-8

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/ja003623l

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/S0166-1280(01)00546-2

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/S0009-2614(01)00140-3

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/S0166-1280(00)00667-9

記述言語：その他   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.1332992

記述言語：その他   掲載種別：研究論文（学術雑誌）  

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担当ページ：507-557   記述言語：英語  

This chapter focuses on development of abinitio multireference-based perturbation theory, exchange and correlation functionals in density functional theory, and molecular theory including relativistic effects. The new developed methodologies in quantum chemistry, particularly the multireference-based perturbation theory for describing chemical reactions and excited states, relativistic molecular theory to treat heavy elements, parameter-free (less) and long-range corrected (LC) exchange and correlation functionals in density functional theory, highly efficient algorithms for calculating molecular integrals over generally contracted Gaussians, etc. UTCHEM is a research product of work to develop new and better theoretical methods in quantum chemistry. Most of the codes have been developed recently by Hirao's group at the University of Tokyo. The basic philosophy behind UTCHEM is to develop methods that allow an accurate and efficient computational chemistry of electronic structure problems for molecular systems in both the ground and excited states. UTCHEM also contains codes for well-developed methods such as MPn, CI, and CC, etc., which are standard in most quantum chemistry programs.

DOI： 10.1016/B978-044451719-7/50063-9

担当ページ：pp. 507-557 Recent advances in ab initio, density functional theory, and relativistic electronic structure theory   記述言語：英語   著書種別：学術書

担当ページ：pp. 321-331 分子軌道法と線形代数   記述言語：英語   著書種別：一般書・啓蒙書

Molecular orbital method and linear algebra (in Japanese) H. Nakano Handbook of Applied Mathematics, edited by T. Fujiwara, K. Hirao, T. Hisada, and K. Hirose (Maruzen, Tokyo, 2005), pp. 321-331

担当ページ：Theoretical and Computational Chemistry, Vol. 10, pp. 55-77 Complete active space valence bond (CASVB) method and its application to chemical reactions   記述言語：英語   著書種別：学術書

担当ページ：Vol. 4, pp. 227-270 Recent Advances in Multireference Moller-Plesset Method   記述言語：英語   著書種別：学術書

担当ページ：Vol. 4, Recent Advances in Multireference Methods, pp. 131-160 Analytic energy gradients for second-order multireference perturbation theory   記述言語：英語   著書種別：学術書

担当ページ：Vol. 6, 167-214 (1997) Multireference Moller-Plesset method: Accurate description of electronic states and their chemical interpretation   記述言語：英語   著書種別：学術書

会議種別：口頭発表（一般）  

開催地：Hawaii   国名：アメリカ合衆国