Theoretical Evaluation of Steric Effects in [ReH(5)(PR(3))(2)(SiR(3))(2)] Complexes with the IMOMM Method.
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 [ReH(5)(PPh(i)()Pr(2))(2)(SiHPh(2))(2)] and [ReH(5)(PCyp(3))(2)(SiH(2)Ph)(2)] systems, the results being compared with available experimental diffraction data, as well as with MP2 results on the model system [ReH(5)(PH(3))(2)(SiH(3))(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 [ReH(5)(PPh(i)()Pr(2))(2)(SiHPh(2))(2)] and [ReH(5)(PCyp(3))(2)(SiH(2)Ph)(2)] species.
Barea
Guada
G
Unitat de Química Física, Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Catalonia, Spain, Laboratoire de Structure et Dynamique des Systèmes Moléculaires et Solides, UMR 5636, Université de Montpellier II, 34095 Montpellier Cedex 5, France, and Laboratoire de Chimie Théorique (CNRS URA 506, ICMO), Bat. 490, Université de Paris-Sud, 91405 Orsay Cedex, France.
Maseras
Feliu
F
Jean
Yves
Y
Lledós
Agustí
A