Structure and interactions in benzamide molecular crystals

Ectors P, Ectors D, Zahn D (2013)

Publication Language: English

Publication Type: Journal article

Publication year: 2013


Publisher: Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis

Book Volume: 39

Pages Range: 1079-1083

Journal Issue: 13

DOI: 10.1080/08927022.2013.794274


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.

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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.

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