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Four compounds containing metalâˆ’metal quadruple bonds, the [M₂(CH₃)₈]ⁿ^- ions (M = Cr, Mo, W, Re and n = 4, 4, 4, 2, respectively), have been studied theoretically using multiconfigurational quantum-chemical methods. The molecular structure of the ground state of these compounds has been determined and the energy of the Î´ â†’ Î´* transition has been calculated and compared with previous experimental measurements. The high negative charges on the Cr, Mo, and W complexes lead to difficulties in the successful modeling of the ground-state structures, a problem that has been addressed by the explicit inclusion of four Li⁺ ions in these calculations. The ground-state geometries of the complexes and the Î´ â†’ Î´* transition have been modeled with either excellent agreement with experiment (Re) or satisfactory agreement (Cr, Mo, and W).

Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Revisiting the Correlation between the M-M Bond Length and the δ→δ* Transition Energy F. Ferrante, L. Gagliardi, B.E. Bursten and A.P. Sattelberger Inorganic Chemistry, 44 (34) (2005), p8476-8480 DOI:10.1021/ic050406i \| unige:3309 \| Abstract \| Article HTML \| Article PDF
Four compounds containing metalâˆ’metal quadruple bonds, the [M₂(CH₃)₈]ⁿ^- ions (M = Cr, Mo, W, Re and n = 4, 4, 4, 2, respectively), have been studied theoretically using multiconfigurational quantum-chemical methods. The molecular structure of the ground state of these compounds has been determined and the energy of the Î´ â†’ Î´* transition has been calculated and compared with previous experimental measurements. The high negative charges on the Cr, Mo, and W complexes lead to difficulties in the successful modeling of the ground-state structures, a problem that has been addressed by the explicit inclusion of four Li⁺ ions in these calculations. The ground-state geometries of the complexes and the Î´ â†’ Î´* transition have been modeled with either excellent agreement with experiment (Re) or satisfactory agreement (Cr, Mo, and W).

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