Estudo cristaloquímico do 2-(2-tienil) -1,3 benzotiazol: polimorfos orientacionais com alto Z’ e co-cristalização com calix[4]tubo
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2019-02-12
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Universidade Federal de Goiás
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This work the first time a cocrystal of the so-called neutral calix[4]tube, that is two tail-to-tail
arranged and partially deprotonated tetra(carboxymethoxy)calix[4]arene molecules including
three sodium ions, with 2-(2-thienyl)-1,3-benzothiazole, which means a new approach into
host-guest chemistry of inclusion complexes. Three packing polymorphs of the same
benzothiazole with high Z’ (one with Z’ = 8 and two with Z’ = 4) were also discovered in the
course of our desired cocrystallization. The inspection of these polymorphs and another
previously known one with Z’ = 2 revealed that Z’ increases as the strength of intermolecular
contacts decreases. By the discovery of the polymorphs the theoretical study of the
intermolecular interactions was realized to understand the evolution of the value of Z’. Also,
these results expand the frontier of invoking calixarenes as host for non-solvent small
molecules, besides adding knowledge to the rare formation of high Z’ packing polymorphs of
simple molecules as the target benzothiazole.
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ALVARENGA, M. E. Estudo cristaloquímico do 2-(2-tienil) -1,3 benzotiazol: polimorfos orientacionais com alto Z’ e co-cristalização com calix[4]tubo. 2019. 93 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Goiânia, 2019.