Abstract
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.
Original language | English |
---|---|
Pages (from-to) | 6401-6405 |
Journal | Inorganic Chemistry |
Volume | 35 |
Issue number | 22 |
Publication status | Published - 1 Dec 1996 |