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• W2048156544 abstract "INDO SCF MO calculations have been carried out for the neutral metallocenes. MCp2 (M = TiCu) and bis-benzene complexes, MBz2 (M = ScCo) of the 3d series, and for certain mixed sandwich, CpMBz and CpMCh (Ch = C7H7), species. The results indicate that in all of there systems interactions between the metal orbitals and the π-orbitals of the ligand rings make the dominant contribution to the metal-ligand bonding, the most strongly involved levels being the metal 3dxz, 3dyz (e1) 3dx2-y2, 3dxy (e2), and 4px, 4py (e1) orbitals. In addition signifcant, but generally smaller, interactions also take place between the metal 3d, 4s, and 4p orbitals and the carbon 2s and 2px, 2py orbitals of the σ-frameworks of the ringr Of the metal 3d orbitals the dz2 (e2) level it in all cases only very weakly concerned in the bonding, but the dxz, dyz (e1) and dx2-y2) dxy (e2 orbitals both interact strongly with the ligand π-orbitals. Moreover, calculations of the appropriate bond orders and overlap densities show the e1 bonding to decrease and the e2 interaction to increase systematically with increasing size of the ligand rings, predicted qualitatively by simple molecular orbital arguments. Thus in the MCp2 series the bonding occurs almost entirely via the e1 interaction, with a much smaller e2 involvement, whilst for the MBz2 systems the e2 bonding is dominant and appreciably greater than the e1 contribution. For the CpMBz systems the bonding of the Cp and Bz ligands similarly takes place primarily via the e1 and e2 orbitals respectively, whilst for the CpMCh complexes the Cp and Ch ligands again bond essentially via the e1 and e2 levels respectively, but the metal 3d-−e2h interaction is here even stronger than the e2 bonding in the MBz2 species. Consequently the splitting patterns of the metal 3d levels in all these compounds, and hence many of the spectroscopic and magnetic properties, are determined almost exclusively by the dependence of the e1 and e2 interactions on the size of the ligand rings In the MCp2 series the bond orders for both the e1 and e2 interactions show a maximum at ferrocene. in accordance with the known exceptional stability of this system, but for the MBz2 compounds no clear maximum occurs, thus reflecting the experimental absence of any especially stable bis-arene derivative. Finally, the very low bond orders predicted for cuprocene correctly mirror the failure of attempts to obtain that system, whereas for CoBz2 the calculated e2 bond order is suffciently great to offset the low e1 value due to the high population of that anti-bonding metal level, thus according with the experimental accessibility of a bis-arene cobalt(O) compound." @default.
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• W2048156544 date "1978-01-01" @default.
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• W2048156544 title "Molecular orbital calculations on transition metal complexes. Part XXI. The influence of ring size on metal-ligand interactions in 3d sandwich compounds" @default.
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• W2048156544 doi "https://doi.org/10.1016/s0020-1693(00)89045-3" @default.
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