| Texto completo | |
| Autor(es): |
de Almeida, Leonardo R.
;
Carvalho, Paulo S., Jr.
;
Napolitano, Hamilton B.
;
Oliveira, Solemar S.
;
Camargo, Ademir J.
;
Figueredo, Andreza S.
;
de Aquino, Gilberto L. B.
;
Carvalho-Silva, Valter H.
Número total de Autores: 8
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Crystal Growth & Design; v. 17, n. 10, p. 9-pg., 2017-10-01. |
| Resumo | |
Crystalline systems can be organized from several types of intermolecular interactions, among which classical and weak H-bonds are the most common, playing a very important role in the supramolecular assembly. However, in recent years a number of works have considered the influence of the homonuclear dihydrogen interaction, which had been neglected for a long time, to describe the supramolecular assembly of single crystals. In the C17H17N3O2 azine of the present study, a nonclassical dihydrogen interactions (C-H center dot center dot center dot H-C contact) have appeared in the crystal structure with a fundamental contribution toward the stability of crystalline packing. Nonetheless, an X-ray structural analysis is not conclusive to assess the real importance of the C-H center dot center dot center dot H-C contact. In order to characterize the nature and implications of C-H center dot center dot center dot H-C contacts concomitant with the classical interactions, the crystallized compound was evaluated by Hirshfeld surface, Quantum Theory of Atoms in Molecules, natural bond orbital, and Car-Parrinello molecular dynamics. The results establish that these interactions really exist, and their extension is responsible for the cooperative effect on the stability of crystalline packing. We expect that a more thorough understanding and description of homonuclear dihydrogen interactions in the supramolecular assembly of C17H17N3O2 can assist in the crystal engineering of small molecules, offering progress on physical-chemistry parameters of biological and material processes. (AU) | |
| Processo FAPESP: | 12/05616-7 - Caracterização no estado sólido de fármacos de ação anti-convulsionantes e antidepressivos: Planejamento de novas formas cristalinas. |
| Beneficiário: | Paulo de Sousa Carvalho Júnior |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |