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• W2034807874 abstract "The paper presents a qualitative MO analysis of highly symmetrical, mostly diamagnetic octahedral metal clusters. Two classic types are considered: (i) clusters supported by face-capping ligands with general formula M6(μ3-X)8L6 (X=π donor or acceptor, L=two-electron σ donor or the cyclopentadienyl anion) and a variety of electron counts; (ii) clusters with only terminal ligands, e.g. [M6(CO)18]2− (M=Ru, Os), Ni6Cp6 and the heteronuclear Ni2Zn4Cp6, uniquely characterized by a trans-octahedron NiNi bond. Rather than reporting another series of numerical results for compounds already widely investigated, the article surveys the MO architectures in the attempt to schematize a few distinctive roles for all the levels. The specific orbital contributions to the intra-ligand or metal-ligand or metal-metal bonding networks are determined. Almost in all of the cases, the MOs having MM bonding/antibonding character comply with a general scheme made of interpenetrating radial, tangential, dδ atomic orbitals. Importantly, the availability of dδ orbitals allows, at least in cases such as the 84e species (Mo6(μ3-Cl)8Cl6]2−, a full correspondence between the numbers of MM bonds and octahedral edges to be drawn. The metals need not be attributed the hypervalence which is implicit in theories (such as PSEPT) based on the analogies between metals and main group elements (i.e. only radial and tangential orbitals are involved in the octahedral skeleton bonding). It is shown that different electron populations also adapt to a generalized scheme of the interactions but that the effects on MM bonding vary from case to case. Most of the interpretative work is empirically done with the visual aid provided by the program CACAO, which allows interactive graphing of numerical EHMO results." @default.
• W2034807874 created "2016-06-24" @default.
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• W2034807874 date "1993-11-01" @default.
• W2034807874 modified "2023-10-13" @default.
• W2034807874 title "MO architectures of octahedral metal clusters" @default.
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• W2034807874 doi "https://doi.org/10.1016/s0020-1693(00)83831-1" @default.
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