A theoretical study including full geometry optimizations is carried out at the IMOMM(MP2:MM3) (IMOMM = integrated molecular orbital molecular mechanics) computational level on the [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] systems, the results being compared with available experimental diffraction data, as well as with MP2 results on the model system [ReH5(PH3)2(SiH3)2]. A simple scheme for the analysis of the relative weight of different contributions to the "steric" distortion is also proposed and applied to the same [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] species.
|Publication status||Published - 1 Dec 1996|
Barea, G., Maseras, F., Jean, Y., & Lledós, A. (1996). Theoretical Evaluation of Steric Effects in [ReH<inf>5</inf>(PR<inf>3</inf>)<inf>2</inf>(SiR<inf>3</inf>)<inf>2</inf>] Complexes with the IMOMM Method. Inorganic Chemistry, 35(22), 6401-6405.