Synthesis and characterization of 2,2 '-(pyridine-2,6-diyl)bis (1H-benzo[d]imidazol-3-ium) 2,4,6-trimethylbenzenesulfonate chloride by experimental and theoretical methods

Özdemir N., DAYAN O., TERCAN YAVAŞOĞLU M., Cetinkaya B.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.131, pp.145-152, 2014 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 131
  • Publication Date: 2014
  • Doi Number: 10.1016/j.saa.2014.04.148
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.145-152
  • Keywords: Crystal structure, FT-IR, NMR, UV-vis., DFT calculations, EFFICIENT IMPLEMENTATION, RUTHENIUM(II) COMPLEXES, EQUILIBRIUM GEOMETRIES, ANTIMICROBIAL ACTIVITY, TRANSFER HYDROGENATION, EXCITATION-ENERGIES, TOPOISOMERASE-I, LIGANDS, CATALYSTS, NNN
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The title molecular salt (2), 2,2 '-(pyridine-2,6-diyl)bis (1H-benzo[d]imidazol-3-ium) 2,4,6-trimethylbenzenesulfonate chloride (C19H15N52+center dot C9H11O3S-.Cl-), was synthesized unexpectedly from the reaction of 2,6-bis(benzimidazol-2-yl)pyridine (1) with 2-mesitylenesulfonyl chloride. Spectroscopic techniques NMR and UV-vis.) were used to characterize compounds 1 and 2. Solid-state structure of compound 2 was identified by X-ray crystallography. Theoretical characterization of the spectroscopic properties of compounds 1 and 2 was achieved using the density functional theory (DFT) method with the 6-311G(d,p) basis set, and the results were checked against the experimental data. Electronic absorption spectra of the compounds have also been obtained. (C) 2014 Elsevier B.V. All rights reserved.