THE MINIMAL SET OF INTERMOLECULAR INTERACTIONS IN THE STRUCTURES OF SUBSTITUTED PROLINESстатья
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Дата последнего поиска статьи во внешних источниках: 17 октября 2017 г.
Аннотация: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.