Synthesis, experimental and theoretical characterization of an unsymmetrical bis-benzimidazolium nitrate salt

ÖZDEMİR N., KARATAŞ M. O., KÜÇÜKBAY H.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, cilt.758, sa.1, ss.25-35, 2023 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 758 Sayı: 1
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1080/15421406.2022.2142748
  • Dergi Adı: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.25-35
  • Anahtar Kelimeler: Benzimidazole, benzimidazolium salt, DFT, spectroscopy, X-ray crystallography
  • İnönü Üniversitesi Adresli: Evet

Özet

A bis-benzimidazolium nitrate salt was isolated and then characterized by FT-IR, NMR, LC-MS and UV-Vis. spectroscopies and elemental analysis. Geometry of the compound has been confirmed by single crystal X-ray study. The electronic structure and solution spectra have been supported by DFT and TDDFT calculations at HSEH1PBE/cc-pVDZ level of theory. The two-dimensional fingerprint plots associated with the Hirshfeld surface analysis of the compound elegantly quantify the interactions within the crystal structure, revealing significant similarities in the interactions. Structural parameters and spectroscopic properties of the compound are well represented by DFT and TD-DFT calculations.