Molecule VI, a Benchmark Crystal-Structure-Prediction Sulfonimide: Are Its Polymorphs Predictable?

被引：50

作者：

Chan, H. C. Stephen ^{[1
]}

Kendrick, John ^{[1
]}

Leusen, Frank J. J. ^{[1
]}

机构：

[1] Univ Bradford, Sch Life Sci, Bradford BD7 1DP, W Yorkshire, England

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2011年 / 50卷 / 13期

关键词：

crystal engineering; crystal-structure prediction; density functional calculations; molecular mechanics; polymorphism; 6-AMINO-2-PHENYLSULFONYLIMINO-1,2-DIHYDROPYRIDINE;

D O I：

10.1002/anie.201007488

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Figure Presented) The tale of Molecule VI: Past failures to predict the polymorphs of a sulfonimide using molecular mechanics have led to speculation that crystal-structure prediction may be of limited use owing to the kinetic nature of crystallization. An approach based on quantum mechanics now successfully predicts the three known polymorphs of this compound (molecule VI, see structure). Accurate lattice energy calculations are thus sufficient to predict the polymorphs of small organic molecules. © 2011 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：2979 / 2981

页数：3

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