J. Mol. Struct. Theochem, 2001, v. 536, N1, p. 65-72.

Conformational Analysis of Boron-Containing Compounds Using Gillespie-Kepert Version of Molecular Mechanics

Denis S. Otkidach and Igor V. Pletnev

Moscow State University, Moscow, 119899 Russia


Abstract - Molecular mechanics force field for boron-containing compounds based on CHARMM parameters and Gillespie-Kepert (GK) model is developed. GK potential functions are applied to the coordination sphere of three-coordinated (uncharged) or four-coordinated (anionic) boron atom. The force field provides an accurate description of experimental X-ray stereochemistries in a wide range of organoboranes, organoborate complexes with polyhydroxy compounds, mixed oligomers of boric acid and borates.