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Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

Authors :
Sang Loon Tan
Mukesh M. Jotani
Edward R. T. Tiekink
Source :
Acta Crystallographica Section E: Crystallographic Communications, Vol 75, Iss 3, Pp 308-318 (2019)
Publication Year :
2019
Publisher :
International Union of Crystallography, 2019.

Abstract

The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the molecular packing in crystals. In this contribution, additional tools are highlighted as methods for analysis in order to complement the `crystallographer's tool', PLATON [Spek (2009). Acta Cryst. D65, 148–155]. Thus, a brief outline of the procedures and what can be learned by using Crystal Explorer [Spackman & Jayatilaka (2009). CrystEngComm 11, 19–23] is presented. Attention is then directed towards evaluating the nature, i.e. attractive/weakly attractive/repulsive, of specific contacts employing NCIPLOT [Johnson et al. (2010). J. Am. Chem. Soc. 132, 6498–6506]. This is complemented by a discussion of the calculation of energy frameworks utilizing the latest version of Crystal Explorer. All the mentioned programs are free of charge and straightforward to use. More importantly, they complement each other to give a more complete picture of how molecules assemble in molecular crystals.

Details

Language :
English
ISSN :
20569890
Volume :
75
Issue :
3
Database :
Directory of Open Access Journals
Journal :
Acta Crystallographica Section E: Crystallographic Communications
Publication Type :
Academic Journal
Accession number :
edsdoj.045c6fb611e24d1aa4a81452ed186334
Document Type :
article
Full Text :
https://doi.org/10.1107/S2056989019001129