Molecular structure and vibrational spectra of 2-and 5-methylbenzimidazole molecules by density functional theory

WOS: 000278299800002PubMed ID: 20395166The FT-IR and FT-Raman spectra of 2-methylbenzimidazole (2-MB) and 5-methylbenzimidazole (5-MB) molecules have been recorded between 400-4000 cm(-1) and 50-3500 cm(-1) region, respectively. The molecular geometry and vibrational frequencies of 2- and 5-MB molecules in the ground state have been calculated by using the density functional methods (B3LYP) with 6-311++G(d,p) and 6-31G(d,p) as basis sets. The total energy distributions (TEDs) for the normal modes were computed for the minimum energy structure of the molecules. Comparison of the observed fundamental vibrational frequencies of 2- and 5-MB molecules with calculated results by density functional B3LYP approach will give better result for our studied molecular vibrational problem. (C) 2010 Elsevier B.V. All rights reserved.Gazi UniversityGazi University [30/2005-01]This work was supported by the Research Fund of the Gazi University Project Numbers: 30/2005-01. We wish to thank the central laboratory of METU for Raman spectra of molecule and Gazi University Art and Science Faculty, Department of Chemistry for Infrared spectra of molecule. The visit of Dr. N. Sundaraganesan to Ahi Evran University was facilitated by the Scientific and Technical Research Council of Turkey (TUBITAK) BIDEB-2221