THE MINIMAL SET OF INTERMOLECULAR INTERACTIONS IN THE STRUCTURES OF SUBSTITUTED PROLINES

Alexander  BANARU; Alexander  KOCHNEV

doi:10.24193/subbchem.2017.1.10

Authors

Alexander BANARU Faculty of Chemistry, Moscow State University, Moscow, Russia. Corresponding author: banaru@phys.chem.msu.ru. https://orcid.org/0000-0003-1260-3848
Alexander KOCHNEV Faculty of Chemistry, Moscow State University, Moscow, Russia. Corresponding author: banaru@phys.chem.msu.ru. https://orcid.org/0000-0002-9223-7536

DOI:

https://doi.org/10.24193/subbchem.2017.1.10

Keywords:

intermolecular interaction, lattice energy, space group generator, minimal generator set

Abstract

In this paper, the calculation of intermolecular interaction energy based on Gavezzotti–Filippini semi-empirical method was performed for the series of substituted prolines. The initial structural data were mined from Cambridge Structural Database. The topology of each structure was analyzed with respect to a minimal generator set of the space group. It was shown that the least number of strong symmetrically independent interactions required to generate a crystal structure is likely to exceed the cardinality of a minimal generator set.

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