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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

Authors
Ferrante, Francesco
Bursten, Bruce E.
Sattelberger, Alfred P.
Published in Inorganic Chemistry. 2005, vol. 44, no. 34, p. 8476-8480
Abstract Four compounds containing metal−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 δ → δ* 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 δ → δ* transition have been modeled with either excellent agreement with experiment (Re) or satisfactory agreement (Cr, Mo, and W).
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Research group Groupe Gagliardi
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FERRANTE, Francesco et al. 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. In: Inorganic Chemistry, 2005, vol. 44, n° 34, p. 8476-8480. https://archive-ouverte.unige.ch/unige:3309

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Deposited on : 2009-09-21

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