Theoretical Evaluation of Steric Effects in [ReH5(PR3)2(SiR3)2] Complexes with the IMOMM Method
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 35 (22) , 6401-6405
- https://doi.org/10.1021/ic960440k
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 [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.Keywords
This publication has 27 references indexed in Scilit:
- Steric Crowding in a Rhenium Polyhydride Induced by a Chelating Disilyl Ligand: Synthesis, Characterization, and Reactivity of ReH5(disil)(PPh3)2 (disil = 1,2-Bis(dimethylsilyl)benzene and 1,2-Bis(dimethylsilyl)ethane)Inorganic Chemistry, 1994
- Low-temperature neutron diffraction study of [ReH5(PPh
i
Pr2)2(SiHPh2)2] and low-temperature X-ray diffraction study of [ReH5(PCyp3)2(SiH2Ph)2]Acta crystallographica Section B, Structural science, crystal engineering and materials, 1992
- Ab initio calculations of transition-metal organometallics: structure and molecular propertiesChemical Reviews, 1991
- The development of versions 3 and 4 of the Cambridge Structural Database SystemJournal of Chemical Information and Computer Sciences, 1991
- Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsThe Journal of Chemical Physics, 1985
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Bonding in Ni(PH3)2(C2H4) and Ni(PH3)2(C2H2). Ab initio SCF-MO studyInorganic Chemistry, 1981
- Why do molecules interact? The origin of electron donor-acceptor complexes, hydrogen bonding and proton affinityAccounts of Chemical Research, 1977
- Reaction path analysis. 2. The nine-atom familyJournal of the American Chemical Society, 1976
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934