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• W2007506543 abstract "Abstract The electronic structure of 3d-metals bis and tris-β-diketonates was studied by methods of UP spectroscopy and quantum chemistry in ab initio, Xα-DV and INDO approximations. According to PE data, the covalent interaction metal-legand is realized, on the whole, by n-electrons, and IE 1 in all compounds caused by d-electrons. The Xα-DV calculations give a good agreement with experimental picture of interaction of metal AOs and ligand orbitals. Ab initio calculations showed the main role of high σ-orbitals in covalent interaction. All quantum chemical methods overstate multiplet splitting of ligand levels caused by overestimation of a delocalization factor of d-electrons." @default.
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• W2007506543 date "1998-11-01" @default.
• W2007506543 modified "2023-09-23" @default.
• W2007506543 title "The electron relaxation and UP spectra of metal coordination compounds" @default.
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• W2007506543 doi "https://doi.org/10.1016/s0368-2048(98)00230-8" @default.
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