A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I ⇆ IV phase transition

被引：9

作者：

Benoit, David M. ^{[2
]}

Ectors, Philipp ^{[1
]}

Duchstein, Patrick ^{[1
]}

Breu, Josef ^{[3
]}

Zahn, Dirk ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Lehrstuhl Theoret Chem, Comp Chem Ctr, D-91052 Erlangen, Germany

[2] Univ Ulm, Nachwuchs Grp Theorie SFB 569, D-89081 Ulm, Germany

[3] Univ Bayreuth, Lehrstuhl Anorgan Chem 1, D-95440 Bayreuth, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 514卷 / 4-6期

关键词：

CRYSTAL-STRUCTURE PREDICTION; PSEUDOPOTENTIALS;

D O I：

10.1016/j.cplett.2011.08.071

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a molecular simulation study dedicated to the manifold of benzamide crystal structures. Along this line, a new polymorph (IV) is identified and structurally characterized. The new polymorph exhibits the same hydrogen bonded network as the stable form (I), but differs in the arrangement of molecular layers. From high-pressure molecular dynamics simulations, the I-IV transformation mechanism is suggested as the anti-parallel shuffling of (010) layers along the [100] direction. This results in a more compact benzole ring stacking and an increase in density. Thus, high-pressure synthesis is suggested as a route to the yet unconfirmed polymorph IV. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：274 / 277

页数：4

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