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