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

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

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.758, no.1, pp.25-35, 2023 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 758 Issue: 1
  • Publication Date: 2023
  • Doi Number: 10.1080/15421406.2022.2142748
  • Journal Name: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.25-35
  • Keywords: Benzimidazole, benzimidazolium salt, DFT, spectroscopy, X-ray crystallography, IMIDAZOLIUM, COMPLEXES
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

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.