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• W2057703043 endingPage "6424" @default.
• W2057703043 startingPage "6410" @default.
• W2057703043 abstract "Comparison of the lowest energy Cp2Nb2(CO)n structures (n = 7, 6, 5, 4, 3, 2, 1) with the corresponding Cp2V2(CO)n structures using density functional theory predicts structures having four-electron donor η2-μ-CO groups and short M−O distances to be more prevalent for niobium than for vanadium, in accord with the greater oxophilicity of niobium relative to vanadium. The lowest energy Cp2Nb2(CO)7 structure consists of CpNb(CO)4 and CpNb(CO)3 units joined by a relatively long ∼3.4 Å Nb−Nb bond and is marginally stable by ∼9 kcal/mol with respect to dissociation into mononuclear fragments. The lowest energy Cp2Nb2(CO)6 structure contains a η2-μ-CO group with a Nb−Nb single bond of length ∼3.2 Å. The lowest energy Cp2Nb2(CO)5 structure is similar to that of the known Cp2V2(CO)5 with a predicted Nb≡Nb triple bond length of ∼2.7 Å. Two η2-μ-CO groups are found in the lowest energy Cp2Nb2(CO)4 structure with a predicted Nb═Nb double bond length of ∼3.0 Å. The lowest energy Cp2Nb2(CO)3 structure is predicted to have two η2-μ-CO groups and a Nb≡Nb triple bond of length ∼2.8 Å. The lowest energy Cp2Nb2(CO)2 structure is also predicted to have two η2-μ-CO groups but a significantly shorter Nb−Nb quadruple bond of length ∼2.6 Å. All of these structures are singlets with 18-electron configurations for both niobium atoms. The lowest energy structure for Cp2Nb2(CO) is a triplet with a η2-μ-CO group and a Nb−Nb quadruple bond of length ∼2.6 Å. The lowest energy structures for Cp2Nb2(CO)5 and Cp2Nb2(CO)3 are both stable with respect to disproportionation into Cp2Nb2(CO)n+1 + Cp2Nb2(CO)n−1, whereas Cp2Nb2(CO)6 and Cp2Nb2(CO)4 are unstable with respect to such disproportionation. The reaction of Cp2Nb2(CO)5 with a CpNb(CO)3 fragment to give Cp3Nb3(CO)8 is predicted to be exothermic by ∼13 kcal/mol, thereby suggesting a possible mechanism for the experimentally observed formation of the trinuclear derivative Cp3Nb3(CO)6(η2-μ3-CO) in the photolysis of CpNb(CO)4." @default.
• W2057703043 created "2016-06-24" @default.
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• W2057703043 date "2009-10-19" @default.
• W2057703043 modified "2023-09-26" @default.
• W2057703043 title "Binuclear Cyclopentadienylmetal Carbonyl Derivatives of the Oxophilic Metal Niobium" @default.
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• W2057703043 doi "https://doi.org/10.1021/om900332k" @default.
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