Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride

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Sapronov A. A., Dukhnovsky E. A., Kubasov A. S., Novikov A. S., Grishina M. M., Dobrokhotova E. V., ...More

Acta Crystallographica Section E: Crystallographic Communications, vol.81, pp.224-228, 2025 (ESCI)

• Publication Type: Article / Article
• Volume: 81
• Publication Date: 2025
• Doi Number: 10.1107/s205698902500115x
• Journal Name: Acta Crystallographica Section E: Crystallographic Communications
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.224-228
• Keywords: crystal structure, chalcogen-hydrogen bonding, 1,2,4-selenodiazole, Hirshfeld surface analysis
• Erciyes University Affiliated: Yes

Abstract

The title compound, C11H6N3SSe+ Cl- , produced by the reaction between 3,4- dicyanothiophene and 2-pyridylselenyl chloride was isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen interactions (Se Cl and Se S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N H/ H N, C H/H C and H H contacts in the crystal packing. Supramolecular interactions were further analysed using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) at the ωB97XD/6-311++G**level of theory.