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: http://analyt.chem.msu.ru/preconcentration/pletnev/papers/jms2k/jms2k.html
Дата изменения: Sat Nov 25 18:05:52 2006 Дата индексирования: Mon Oct 1 20:39:48 2012 Кодировка: |
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.