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An ab initio study of the geometries of boron pseudohalides

✍ Scribed by Tibor Pasinszki; Tamás Veszprémi; Miklós Fehér

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
435 KB
Volume
207
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium geometries of the molecules H,BNCX and HIBXCN (X =0, S, Se) have been calculated using second-order Moller-Plesset perturbation theory. All of the studied molecules are planar; HzBNCS and H,BNCSe have a linear, all others a bent frame. The potential energy curves of the BNC and BXC in-plane bends for the oxygen and sulphur derivatives were calculated at the MP2/6-31G" level by simultaneously relaxing all other bond lengths and bond angles. This showed that the H,BNCX molecules have a flexible chain. Harmonic vibrational frequencies for the oxygen and sulphur derivatives were also calculated at the MP2 level.

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