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A molecular mechanics study of the SiO bond and alkyl-silanes

✍ Scribed by Raymond J. Abraham; G. H. Grant

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
903 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

The standard MM2 force field and program have been modified to include Si-0 groups, the force constants being derived from ab initio wavefunctions, and using partial atomic charges calculated from the empirical algorithm CHARGEO. 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 Si -0 systems will also be discussed.

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