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• W2066704830 abstract "The electronic configurations and the nature of chemical bonds of the classical lantern-type dinuclear rhodium(II) tetraacetato complexes [Rh2(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 [Rh2(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 σ and δ orbitals changed when the Rh–OH2 length was 2.35 Å. The natural orbital (NO) analyses and chemical indices clearly indicate that there is a σ-type single bond between the Rh ions, and that the axial H2Os does not affect the overlap." @default.
• W2066704830 created "2016-06-24" @default.
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• W2066704830 date "2010-12-15" @default.
• W2066704830 modified "2023-10-10" @default.
• W2066704830 title "Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh₂(CH₃COO)₄(L)₂] (L = H₂O, Free): Broken Symmetry Approach" @default.
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• W2066704830 doi "https://doi.org/10.1246/bcsj.20100128" @default.
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