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A molecular mechanics study of the SiO bond and alkyl‐silanes
Author(s) -
Abraham Raymond J.,
Grant G. H.
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090702
Subject(s) - silanes , disiloxane , alkyl , dimethylsilane , silylation , ab initio , force field (fiction) , computational chemistry , chemistry , field (mathematics) , organic chemistry , physics , mathematics , quantum mechanics , silane , catalysis , pure mathematics
The standard MM2 force field and program have been modified to include SiO groups, the force constants being derived from ab initio wavefunctions, and using partial atomic charges calculated from the empirical algorithm CHARGE2. Molecular mechanics calculations have been carried out on disiloxane, dimethoxy‐dimethylsilane, methyl silyl ether, and cyclotrisiloxane, and reasonable agreement has been obtained between the observed and calculated geometries. In addition, the energies obtained using the modified force field have been tested against experimental data on alkyl silanes where energetic and structural information is available. Again good agreement is obtained. The application of the force field to extended SiO systems will also be discussed.