Most Frequent Organic Interactions Compressed in Toluene
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- 作者：Jędrzej Marciniak ; Julia Bąkowicz ; Michał A. Dobrowolski ; Kamil F. Dziubek ; Michał Kaźmierczak ; Damian Paliwoda ; Kacper W. Rajewski ; Szymon Sobczak ; Marcin Stachowicz ; Andrzej Katrusiak
- 刊名：Crystal Growth & Design
- 出版年：2016
- 出版时间：March 2, 2016
- 年：2016
- 卷：16
- 期：3
- 页码：1435-1441
- 全文大小：446K
- ISSN：1528-7505
文摘
Undisturbed by stronger interactions, CH···π hydrogen bonded motifs have been determined in four polymorphs of toluene. Two new toluene phases, monoclinic phase III of space group symmetry P21 crystallized between 1.1 and 1.5 GPa and orthorhombic phase IV of space group Pbca obtained between 1.27 and 2.1 GPa, reveal 3-dimensional CH···π aggregation competing with CH···HC interactions of molecules, while the 2-dimensional aggregation is characteristic of low-temperature toluene phases I and II. The most frequent CH···π bonding motif involves the methyl H-donor and the acceptor atoms β and γ. The motifs of H-bonds and their frequency depend on the stability regions of toluene phases outlined in the pressure–temperature phase diagram.