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

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

Acta Crystallographica Section E: Crystallographic Communications, cilt.81, ss.224-228, 2025 (ESCI, Scopus) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 81
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1107/s205698902500115x
  • Dergi Adı: Acta Crystallographica Section E: Crystallographic Communications
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.224-228
  • Anahtar Kelimeler: crystal structure, chalcogen-hydrogen bonding, 1,2,4-selenodiazole, Hirshfeld surface analysis
  • Erciyes Üniversitesi Adresli: Evet

Özet

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.