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

Benoit, David M.; Ectors, Philipp; Duchstein, Patrick; Breu, Josef; Zahn, Dirk

Authors

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Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry

Philipp Ectors

Patrick Duchstein

Josef Breu

Dirk Zahn



Abstract

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.

Journal Article Type Article
Publication Date Oct 6, 2011
Journal Chemical Physics Letters
Print ISSN 0009-2614
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 514
Issue 4-6
Pages 274-277
APA6 Citation Benoit, D. M., Ectors, P., Duchstein, P., Breu, J., & Zahn, D. (2011). A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition. Chemical Physics Letters, 514(4-6), 274-277. https://doi.org/10.1016/j.cplett.2011.08.071
DOI https://doi.org/10.1016/j.cplett.2011.08.071
Publisher URL https://www.sciencedirect.com/science/article/pii/S0009261411010529?via%3Dihub#!
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