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Autori: ALEXANDRU BANARU, ALEXANDER KOCHNEV.
DOI: http://dx.doi.org/10.24193/subbchem.2017.1.10
Published Online: 2017-03-17
Published Print: 2017-03-31
VIEW PDF: THE MINIMAL SET OF INTERMOLECULAR INTERACTIONS IN THE STRUCTURES OF SUBSTITUTED PROLINES
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.
Keywords: intermolecular interaction, lattice energy, space group generator, minimal generator set
