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D.S. Otkidach, I.V. Pletnev
J. Mol. Struct. (Theochem), v. 536 (1), p. 65-72 (2001)
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. Molecular design of polydentate complexing agents: from topological analysis to molecular mechanics