Structure and interactions in benzamide molecular crystals

Journal article

Publication Details

Author(s): Ectors P, Ectors D, Zahn D
Journal: Molecular Simulation
Publisher: Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis
Publication year: 2013
Volume: 39
Journal issue: 13
Pages range: 1079-1083
ISSN: 0892-7022
Language: English


In this study, we resolved discrepancies concerning the experimentally determined structure of benzamide molecular crystals from dispersion-corrected density functional calculations. A clear energy ranking was obtained for the two candidates of the stable (P1) modification of benzamide. This was rationalised by subtle differences of the molecular interactions in the molecular crystal. The potential energy of the different structures was dominated by the interplay of intermolecular attraction and molecular torsion/deformation to accommodate favourable hydrogen-bonded networks. Using suitable proxies arranged in pseudo-crystalline set-ups, we discriminated the contribution of electrostatics, π-π interactions and intra-molecular interactions to the lattice energies. © 2013 Taylor and Francis.

FAU Authors / FAU Editors

Ectors, Philipp Dr.
Professur für Theoretische Chemie
Ectors, Dominique
Lehrstuhl für Mineralogie
Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie

Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials

How to cite

Ectors, P., Ectors, D., & Zahn, D. (2013). Structure and interactions in benzamide molecular crystals. Molecular Simulation, 39(13), 1079-1083.

Ectors, Philipp, Dominique Ectors, and Dirk Zahn. "Structure and interactions in benzamide molecular crystals." Molecular Simulation 39.13 (2013): 1079-1083.


Last updated on 2018-16-10 at 21:50