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• W2019937891 startingPage "3885" @default.
• W2019937891 abstract "The electronic structure of the title VO(acac)2 complex has been investigated using effective core potential configuration interaction ab initio calculations, UV−photoelectron spectroscopy, and electronic spectroscopy. The metal−ligand bonding with the equatorial acac- ligands is dominated by σ interactions involving the filled ligand orbitals and the empty orbitals of the d1 vanadium(IV) ion. The oxovanadium interactions involve a larger metal-d participation thus resulting in a strong V−O bonding having partial triple-bond character. Additional three-orbital−four-electron stabilizing interactions involving the filled acac- MOs and the oxovanadium orbitals further reinforce both the axial and equatorial bonds. The unpaired metal-d electron is completely localized in the nonbonding dx2-y2 orbital. The low ionization energy of the photoelectron spectrum has been fully assigned on the basis of combined ΔSCF and configuration interaction calculations. The same theoretical approach has, in addition, provided a good fitting of frequencies associated with “d−d” and charge transfer electronic transitions." @default.
• W2019937891 created "2016-06-24" @default.
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• W2019937891 date "1996-01-01" @default.
• W2019937891 modified "2023-10-15" @default.
• W2019937891 title "Electronic Structure of Bis(2,4-pentanedionato-<i>O,O</i>‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study" @default.
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• W2019937891 doi "https://doi.org/10.1021/ic951457q" @default.
• W2019937891 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11666579" @default.
• W2019937891 hasPublicationYear "1996" @default.
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