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Crystal structure prediction could have helped the experimentalists with polymorphism in benzamide

Title data

Thun, Jürgen ; Schöffel, Markus ; Breu, Josef:
Crystal structure prediction could have helped the experimentalists with polymorphism in benzamide.
In: Molecular Simulation. Vol. 34 (1 December 2008) Issue 10-15 . - pp. 1359-1370.
ISSN 1029-0435
DOI: https://doi.org/10.1080/08927020802208943

Abstract in another language

Benzamide was the first molecular material for which polymorphism was reported, as long as 176 years ago. Unfortunately, due to very similar cell metrics leading to massive peak overlap, the metastable form reported by Liebig escaped structural characterisation by XRD until recently. With the help of crystal structure prediction this old riddle of ‘Liebig's’ polymorph of benzamide could have been solved many years earlier. Performing state of the art crystal structure prediction runs applying a commercial suite of programs (Cerius2 and the MS Modeling) identified both the metastable and the thermodynamically stable phase reported by Liebig as low energy packings.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: crystal structure prediction; density functional theory; point charges; benzamide; polymorphism
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry I > Chair Anorganic 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
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry I
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 26 Mar 2018 08:55
Last Modified: 26 Mar 2018 08:55
URI: https://eref.uni-bayreuth.de/id/eprint/10471