Conformational lability of ibuprofen in supercritical carbon dioxide

被引：0
作者：
I. V. Fedorova
D. V. Ivlev
M. G. Kiselev
机构：
[1] Krestov Institute of Solution Chemistry of the Russian Academy of Sciences,
来源：
Russian Journal of Physical Chemistry B | 2016年 / 10卷
关键词：
ibuprofen; supercritical CO; polymorphism; quantum chemistry; molecular dynamics simulation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A study of conformational equilibria of ibuprofen in vacuum and supercritical carbon dioxide (SC CO2) was carried out using methods of quantum chemistry and molecular dynamics simulation. It was found that ibuprofen forms 12 different conformations in SC CO2, two of them correspond to the structure of the molecule in the crystal lattice of the first and second polymorph. It was shown that the GAFF force field allows one to obtain the characteristics of conformers, almost coinciding with those obtained by quantum chemical calculations at the B3LYP/cc-pVTZ level of theory.
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页码：1153 / 1162
页数：9
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