A Theory of Melting of Molecular Crystals. IV. The Complete Picture of Transition Temperatures

1996 ◽  
Vol 287 (1) ◽  
pp. 265-268 ◽  
Author(s):  
şuukrü özgan ◽  
Mustafa Keskín
Keyword(s):  
Molecular Crystals ◽  
Complete Picture ◽  
Transition Temperatures ◽  
Theory Of Melting

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

2019 ◽  
Vol 75 (3) ◽  
pp. 308-318 ◽  
Author(s):  
Sang Loon Tan ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Molecular Crystals ◽  
Molecular Packing ◽  
Hirshfeld Surface ◽  
Complete Picture ◽  
Interaction Energies ◽  
Acta Cryst ◽  
Covalent Interaction ◽  
Residue Contacts

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.

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