Conformational analysis of boron-containing compounds using Gillespie-Kepert version of molecular mechanicsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация: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 berates. (C) 2001 Elsevier Science B.V. All rights reserved.