B. Luke, J. Pople, M.-B. Krogh-Jespersen
1986
Citations
0
Influential Citations
133
Citations
Quality indicators
Journal
Journal of the American Chemical Society
Abstract
~~~ ~ ~~ ~~ ~ ~ Abstract: The silicon hydrides, SiH, (n = 1-4), and the entire set of H3SiX (X = Li, BeH, BH,, CH3, NH,, OH, F and Na, MgH, AIH,, SiH3, PH2, SH, C1) molecules have been investigated by using ab initio methods. All structural parameters were optimized by use of the 3-21G and 3-21G(*) basis sets. The silyl derivatives are compared with the corresponding methyl compounds. In most cases, the equilibrium geometries of the methyl and silyl molecules are similar. The most notable exception is in silylamine, where a planar geometry is found about the nitrogen. Addition of &functions to the second-row atoms results in a decrease in the bond lengths. The relative H3Si-X and H3C-X bond energies depend principally on the electronegativity of the group X. Since SiH, has a higher electron affinity and a lower ionization potential than CH,, groups which are very electronegative or very electropositive have stronger bonds to silicon than carbon.