en
Scientific article
Open access
English

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

Published inInorganic chemistry, vol. 44, no. 34, p. 8476-8480
Publication date2005
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).

Research group
Citation (ISO format)
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. doi: 10.1021/ic050406i
Main files (1)
Article (Published version)
accessLevelPublic
Identifiers
ISSN of the journal1939-5175
564views
376downloads

Technical informations

Creation09/21/2009 4:23:04 PM
First validation09/21/2009 4:23:04 PM
Update time03/14/2023 3:14:20 PM
Status update03/14/2023 3:14:20 PM
Last indexation01/15/2024 6:58:23 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack