Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing
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...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2019
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| Online Access: | http://eprints.sunway.edu.my/995/ http://eprints.sunway.edu.my/995/1/Tiekink%20Utilizing%20Hirshfeld%20Acta%20E75%202019%20308.pdf |
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| author | Tan, Sang Loon * Jotani, Mukesh M. Tiekink, Edward R. T. * |
| author_facet | Tan, Sang Loon * Jotani, Mukesh M. Tiekink, Edward R. T. * |
| author_sort | Tan, Sang Loon * |
| building | SU Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T21:15:51Z |
| format | Article |
| id | sunway-995 |
| institution | Sunway University |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:15:51Z |
| publishDate | 2019 |
| publisher | International Union of Crystallography |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | sunway-9952020-10-12T07:26:02Z http://eprints.sunway.edu.my/995/ Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing Tan, Sang Loon * Jotani, Mukesh M. Tiekink, Edward R. T. * QD Chemistry 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. International Union of Crystallography 2019-01-21 Article PeerReviewed text en cc_by_4 http://eprints.sunway.edu.my/995/1/Tiekink%20Utilizing%20Hirshfeld%20Acta%20E75%202019%20308.pdf Tan, Sang Loon * and Jotani, Mukesh M. and Tiekink, Edward R. T. * (2019) Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing. Acta Crystallographica Section E Crystallographic Communications, 75 (3). pp. 308-318. ISSN 2056-9890 http://doi.org/10.1107/S2056989019001129 doi:10.1107/S2056989019001129 |
| spellingShingle | QD Chemistry Tan, Sang Loon * Jotani, Mukesh M. Tiekink, Edward R. T. * Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing |
| title | Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing |
| title_full | Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing |
| title_fullStr | Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing |
| title_full_unstemmed | Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing |
| title_short | Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing |
| title_sort | utilizing hirshfeld surface calculations, non-covalent interaction (nci) plots and the calculation of interaction energies in the analysis of molecular packing |
| topic | QD Chemistry |
| url | http://eprints.sunway.edu.my/995/ http://eprints.sunway.edu.my/995/ http://eprints.sunway.edu.my/995/ http://eprints.sunway.edu.my/995/1/Tiekink%20Utilizing%20Hirshfeld%20Acta%20E75%202019%20308.pdf |