Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysis

Dolgushin, F.M.; Smol’yakov, A.F.; Suponitsky, K.Y.; Vologzhanina, A.V.; Fedyanin, I.V.; Shishkina, S.V.

Авторы: Dolgushin Fedor M., Smol’yakov Alexander F., Suponitsky Kyrill Yu, Vologzhanina Anna V., Fedyanin Ivan V., Shishkina Svetlana V.
Журнал: Structural Chemistry
Том: 27
Номер: 1
Год издания: 2016
Издательство: Springer-Verlag
Местоположение издательства: Heidelberg, Germany
Первая страница: 37
Последняя страница: 49
DOI: 10.1007/s11224-015-0646-0
Аннотация: Macrocyclic polydentate Lewis acids are of ongoing interest owing to their ability for molecular recognition of anions; however, deep understanding of the nature of supramolecular bonding in their crystals is still lacking. To solve this problem, we have analyzed four polymorphic modifications A-D of cyclic trimeric perfluoro-ortho-phenylene mercury (1) by quantum chemical calculations of intermolecular pair interactions energy. In all polymorphs, the main structural motif are stacked columns, which are further connected into a three-dimensional structure with either ladder-shape interactions between parallel macrocycles or T-shape interactions between nearly perpendicular macrocycles. Both arrangements contribute almost equally to the stabilization of the crystal structure. According to DFT computational study of isolated dimers that correspond to the most energetically favorable molecular pairs, and topological analysis of electron density distribution, the stabilization of these dimers is governed by Hg…C and C…C interactions. Significant contribution also comes from F…C and Hg…F interactions, whilst the role of mercurophilic interactions and F…F contacts seems negligible. Statistical analysis of crystal structures of host-guest complexes of the macrocycle 1 using Voronoi polyhedra and Hirshfeld surfaces showed the same types of intermolecular interactions to be responsible for stabilization of its polymorphs and co-crystals.
Добавил в систему: Долгушин Федор Михайлович

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Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysisстатья

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