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

Title data

Benoit, David M. ; Ectors, Philipp ; Duchstein, Patrick ; Breu, Josef ; Zahn, Dirk:
A new polymorph (IV) of benzamide : Structural characterization and mechanism of the I↔IV phase transition.
In: Chemical Physics Letters. Vol. 514 (2011) Issue 4-6 . - pp. 274-277.
ISSN 1873-4448
DOI: https://doi.org/10.1016/j.cplett.2011.08.071

Project information

Project financing: Deutsche Forschungsgemeinschaft

Abstract in another language

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.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: CRYSTAL-STRUCTURE PREDICTION; PSEUDOPOTENTIALS
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Bioorganic Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry I
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry I > Chair Inorganic Chemistry I - Univ.-Prof. Dr. Josef Breu
Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Result of work at the UBT: Yes
DDC Subjects: 500 Science
500 Science > 540 Chemistry
Date Deposited: 19 Dec 2019 08:25
Last Modified: 12 Aug 2020 12:18
URI: https://eref.uni-bayreuth.de/id/eprint/53632