The University of Osaka · 생화학·유전·분자생물학
Kizashi Yamaguchi 교수의 연구실은 분자 궤도함수 이론과 밀도함수이론을 기반으로 한 고도화된 전자구조 계산을 통해 전이금속 산화물 및 유기 고리합성체의 자기상호작용 메커니즘을 규명하고 있습니다. 특히 고온 초전도체와 광합성에서의 산소 발생 복합체의 전자적 구조와 반응 메커니즘을 분석하며, 스핀 상관관계, 다전자 특성, 비대칭 결합 구조의 기초 원리를 해명하는 데 초점을 맞추고 있습니다. 이는 새로운 자기성 물질 및 에너지 변환 촉매 설계에 기여하는 기초 연구입니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
The superexchange interaction between transition-metal ions via oxygen dianion was investigated by the ab initio molecular orbital (MO) method. It is found that the magnitude of the effective exchange integral ( J ab ) for the CuOCu unit is far larger than those of the NiONi, CrOCr and FeOFe units. Implications of this result are discussed in relation to the high T c superconductivity for Ba-La-Cu-O and R-Ba-Cu-O (R=Y, etc.).
Abstract A generalized molecular orbital (GMO) theory for magnetically interacting organic compounds has been presented. The theory is applied to the calculations of the effective exchange integrals (Jab) for the cyclophane-type carbene dimers whose para and ortho-isomers have the high-spin ground state. The calculated Jab-values are consistent with observations.
Full geometry optimizations of several inorganic model clusters, CaMn(4)O(4)XYZ(H(2)O)(2) (X, Y, Z = H(2)O, OH(-) or O(2-)), by the use of the B3LYP hybrid density functional theory (DFT) have been performed to illuminate plausible molecular structures of the catalytic site for water oxidation in the S(0), S(1), S(2) and S(3) states of the Kok cycle for the oxygen-evolving complex (OEC) of photosystem II (PSII). Optimized geometries obtained by the energy gradient method have revealed the degree
Abstract Analytical expressions of total energies, effective exchange integrals, polyradical character, spin density, unpaired electron density, and information entropy are derived for allyl radical dimers and trimers on the basis of the Hubbard model in order to elucidate interrelationships among several broken‐symmetry and symmetry‐adapted approaches to molecular magnetism. Ab initio unrestricted Hartree–Fock and hybrid density functional theory (DFT) calculations of allyl radical dimers to de
