Synthesis, spectral, X-ray diffraction and DFT studies on 1-(2-methyl-2-propenyl)-3-(2,3,4,5,6-pentamethylbenzyl)benzimidazolium chloride hydrate


ŞAHİN N. , Kilic-Cikla I., ÖZDEMİR N., GÜRBÜZ N., ÖZDEMİR İ.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.664, no.1, pp.109-123, 2018 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 664 Issue: 1
  • Publication Date: 2018
  • Doi Number: 10.1080/15421406.2018.1446692
  • Title of Journal : MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Page Numbers: pp.109-123

Abstract

A new benzimidazole based N-heterocyclic carbene (NHC) salt (1) was synthesized by the reaction of benzimidazole precursor with alkyl halide. The structure of 1 was determined by elemental analysis, FT-IR, H-1 NMR and C-13 NMR spectroscopy tecniques and X-ray crystallography. The compound crystallized in the triclinic space group P-1 with two molecules in the unit cell. The optimization of 1 was firstly performed at B3LYP/6-311G++(d,p) level, then the theoretical spectral studies performed and compared with the experimental values. Besides the frontier molecular orbital energies and chemical reactivity analysis of 1, together with the electrostatic potential and molecular electrostatic potential analyses were performed at the same level of theory.