THE MINIMAL SET OF INTERMOLECULAR INTERACTIONS IN THE STRUCTURES OF SUBSTITUTED PROLINES
Date
2017-03-30
Authors
Alexander BANARU
Alexander KOCHNEV
Journal Title
Journal ISSN
Volume Title
Publisher
STUDIA UBB CHEMIA. Published by Babeş-Bolyai University
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.
Description
STUDIA UBB CHEMIA, LXII, 1, 2017 (p. 121-128), DOI:10.24193/subbchem.2017.1.10
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
https://orcid.org/0000-0002-9223-7536
Keywords
intermolecular interaction, lattice energy, space group generator, minimal generator set
Citation
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