at Google ScholarTitle data
Thun, Jürgen ; Schöffel, Markus ; Breu, Josef:
Crystal structure prediction could have helped the experimentalists with polymorphism in benzamide.
In: Molecular Simulation.
Vol. 34
(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 Inorganic Colloids for Electrochemical Energy storage > Chair Chair Inorganic Colloids for Electrochemical Energy storage - 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 Inorganic Colloids for Electrochemical Energy storage |
| Result of work at the UBT: | Yes |
| DDC Subjects: | 500 Science > 540 Chemistry |
| Date Deposited: | 26 Mar 2018 08:55 |
| Last Modified: | 20 Sep 2024 11:20 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/10471 |