期刊
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
卷 83, 期 12, 页码 1481-1488出版社
CHEMICAL SOC JAPAN
DOI: 10.1246/bcsj.20100128
关键词
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资金
- Japan Society for the Promotion of Science (JSPS) [19750046, 19350070]
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) [2170, 22108515]
- Grants-in-Aid for Scientific Research [19350070, 22108515, 19750046] Funding Source: KAKEN
The electronic configurations and the nature of chemical bonds of the classical lantern-type dinuclear rhodium(II) tetraacetato complexes [Rh-2(CH3COO)(4)(L)(2)] (L = H2O, free) have been carefully investigated with broken symmetry (BS) Hartree-Fock (HF), BS density functional theory (DFT), and BS hybrid DFT (HDFT) methods. Several electronic configurations have been proposed for the ground states of the [Rh-2(RCOO)(4)(H2O)2] complexes. In this study, we concluded that those different electronic configurations originate from the position of the axial H2Os, and not along the Rh-Rh length. The BS(U)B3LYP calculation indicates that the stability of the sigma and delta orbitals changed when the Rh-OH2 length was 2.35 angstrom. The natural orbital (NO) analyses and chemical indices clearly indicate that there is a sigma-type single bond between the Rh ions, and that the axial H2Os does not affect the overlap.
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