Документ взят из кэша поисковой машины. Адрес оригинального документа : http://chem.msu.ru/eng/publ/r01-089.html
Дата изменения: Unknown
Дата индексирования: Sat Apr 9 22:58:19 2016
Кодировка:
Conformational analysis of boron-containing compounds using Gillespie-Kepert version of molecular mechanics

Conformational analysis of boron-containing compounds using Gillespie-Kepert version of molecular mechanics

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

Laboratory of Preconcentration