Abstract
Equilibrium geometries, barriers to skeletal linearity, and conformational barriers for SiX 3 and BX 2 rotation are calculated in the MNDO approximation for SiX 3OBX 2 (X H, F, Cl): at equilibrium, the calculated angle ∠SiOB is 180° for SiH 3OBCl 2, SiF 3OBF 2, SiF 3OBCl 2, and SiCl 3OBCl 2; the lowest value calculated for ∠SiOB is 140.5° in SiH 3OBH 2. Benchmark calculations are included for a range of analogous compounds of experimentally known geometry.
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