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• W1608156950 abstract "The electronic structures of transition metal-olefin complexes with lithium containing ligands have been investigated by means of semiempirical MO calculations of the INDO-type. It is shown that the olefinic ligands are bonded to the 3d center (Ni/Fe) via a metal to ligand charge transfer. Lithium acts as an electron rich partner due to electron transfer from ethylenediamine. The charge excess at the Li side is transferred partially to the π★ acceptor orbitals of the olefinic system but is also used in an electron rich LiMLi moiety (polarized as Mδ+ (M  Ni, Fe) and Liδ-) coupled by means of electrostatic Coulomb interaction. A detailed investigation of the MO wave functions shows an enhanced metal olefin interaction and significant olefin Li coupling. The relevance with other ligands with donor properties is discussed. Additionally the bonding capability of the Li-ethylenediamine moiety in compounds without 3d centers is discussed and compared with that in the transition metal Li complexes." @default.
• W1608156950 created "2016-06-24" @default.
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• W1608156950 date "1982-03-01" @default.
• W1608156950 modified "2023-09-23" @default.
• W1608156950 title "Electronic structure of organometallic compounds" @default.
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• W1608156950 doi "https://doi.org/10.1016/s0022-328x(00)86769-8" @default.
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