An evaluation by density functional theory of M-M interactions in organometallic clusters with the [Fe(3)MoS(3)](2+) cores |
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Authors: | Nava Paola Han Jaehong Ahlrichs Reinhart Coucouvanis Dimitri |
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Institution: | Departments of Chemistry, University of Karlsruhe, Karlsruhe, Germany, and University of Michigan, Ann Arbor, Michigan 48109-1055, USA. |
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Abstract: | Density functional theory calculations were carried out on the structurally characterized (Cl(4)-cat)Mo(py)Fe(3)S(3) (CO)(4)(P(n)Pr(3))(3)], A, and (Cl(4)-cat)Mo(py)Fe(3)S(3)(CO)(6)(PEt(3))(2), B, and also on A(2)(-) and B(2+) clusters. The Fe-Fe distances in these molecules depend on the total number of valence electrons (60 e(-) in A and B(2)(+) and 62 e(-) in A(2)(-) and B) and undergo great structural changes upon addition or removal of electrons. The changes are consistent with known electron-counting rules in organometallic chemistry. The weak nature of the Fe-Fe bonding interactions in these clusters is apparent in the very similar energies of states with widely different Fe-Fe distances. |
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