Four compounds containing metal-metal quadruple bonds, the [M 2(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).

F FERRANTE, GAGLIARDI L, BE BURSTEN, & AP SATTELBERGER (2005). A Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), and Re(III): Revisiting the Correlation Between M-M Bond Length and the delta-delta* Transition Energy. INORGANIC CHEMISTRY, 44(23), 8476-8480 [10.10219ic050406i].

A Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), and Re(III): Revisiting the Correlation Between M-M Bond Length and the delta-delta* Transition Energy

FERRANTE, Francesco;GAGLIARDI, Laura;
2005

Abstract

Four compounds containing metal-metal quadruple bonds, the [M 2(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).
https://pubs.acs.org/doi/abs/10.1021/ic050406i
F FERRANTE, GAGLIARDI L, BE BURSTEN, & AP SATTELBERGER (2005). A Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), and Re(III): Revisiting the Correlation Between M-M Bond Length and the delta-delta* Transition Energy. INORGANIC CHEMISTRY, 44(23), 8476-8480 [10.10219ic050406i].
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10447/34462
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