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

Guada Barea, Feliu Maseras, Yves Jean, Agustí Lledós

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25 Citations (Scopus)

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 languageEnglish
Pages (from-to)6401-6405
JournalInorganic Chemistry
Volume35
Issue number22
Publication statusPublished - 1 Dec 1996

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