Designing bis(phosphaalkenyl)germylenes and their tungsten complexes – A theoretical study

• Published in: Computational and theoretical chemistry 2011-11, Vol.974 (1), p.117-121
• Main Authors: Kocsor, Tibor-Gabor, Petrar, Petronela M., Nemeş, Gabriela, Castel, Annie, Escudié, Jean, Deak, Noemi, Silaghi-Dumitrescu, Luminita
• Format: Article
• Language: English
• Subjects: Germanium(II); Phosphaalkenes; Theoretical calculations; Tungsten complexes
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2011.07.022

[Display omitted] ► The s– t gaps for germylenes of the type Ge(CR 2 = PR 1) 2 were calculated. ► An electropositive group such as SiMe 3 on the carbon atom decreases the s–t gap. ► Different coordinations of the germylenes to W complexes were evaluated. ► Coordination through the Ge atom is preferred. A theoretical investigation of bis(phosphaalkenyl)germanium(II) species of the type Ge(CR 2 = PR 1) 2 (R 1 = H, Me, Ph, Mes; R 2 = H, Me, Ph, Cl, F, SiMe 3) was performed in order to evaluate the singlet–triplet gap for the considered germylenes and the effect of groups in β and γ positions relative to the germanium atom. Optimized geometrical parameters are presented. The coordination ability of these species towards the W(CO) 5 moiety was also investigated; calculations indicate a predilection for the coordination through the germanium atom.