3 years ago

Contribution of Directional Dihydrogen Interactions in the Supramolecular Assembly of Single Crystals: Quantum Chemical and Structural Investigation of C17H17N3O2 Azine

Contribution of Directional Dihydrogen Interactions in the Supramolecular Assembly of Single Crystals: Quantum Chemical and Structural Investigation of C17H17N3O2 Azine
Andreza S. Figueredo, Ademir J. Camargo, Leonardo R. de Almeida, Paulo S. Carvalho, Valter H. Carvalho-Silva, Gilberto L. B. de Aquino, Hamilton B. Napolitano, Solemar S. Oliveira
The supramolecular assembly of the C17H17N3O2 azine derivative is established by intermolecular interactions CH···O, π···π and, remarkably, the hydrophobic directional C−H···H−C contact. All of those were observed in the crystal structure and, together, played an important role. This work has focused on the relevance of C−H···H−C contact in crystal packing, summarized by Hirshfeld surface, Quantum Theory of Atoms in Molecules, natural bond orbital, and Car−Parrinello molecular dynamics approaches.

Publisher URL: http://dx.doi.org/10.1021/acs.cgd.7b00585

DOI: 10.1021/acs.cgd.7b00585

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