Asymmetric crystal growth of α-resorcinol from the vapor phase:: Surface reconstruction and conformational change are the culprits

被引：17

作者：

Anwar, Jamshed ^{[1
]}

Chatchawalsaisin, Jittima

Kendrick, John

机构：

[1] Univ Bradford, Inst Pharmaceut Innovat, Computat Lab, Bradford BD7 1DP, W Yorkshire, England

[2] Chulalongkorn Univ, Fac Pharmaceut Sci, Bangkok 10330, Thailand

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2007年 / 46卷 / 29期

关键词：

crystal growth; density functional calculations; molecular dynamics; polar crystals; resorcinol;

D O I：

10.1002/anie.200701127

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Figure Presented) Differential growth: The growth of crystals of α-resorcinol (see picture; C gray, H white, O red) from the vapor phase is asymmetric along the polar axis. By means of molecular-dynamics Simulations, the slower growth at the (011) polar surface is traced back to conformational change of the molecule and to surface reconstruction, which may be a general phenomenon in polar crystals. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：5537 / 5540

页数：4

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