Theoretical and experimental investigation structural and vibrational spectra of 2-methyl-1h-benzimidazole-5-carboxylic acid molecule

Abstract

In this study, 2-methyl -1h-benzimidazole 5 carboxylic acid (2M1HB5C) molecule was investigated by using experimental (FT-IR, Dispersive Raman, 1H and 13C NMR spectra ) techniques and theoretical (DFT approach ) calculations. Experimental results such as vibrational (FT-IR and Dispersive-Raman) spectra were supported by the theoritical results obtained from DFT (B3LYP) method and cc-pVDZ basis set calculations. Electronic characteristics, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies were investigated for 2M1HB5C molecule. Furthermore, molecular electrostatic potential, natural bond orbital analysis and thermodynamic features were calculated. As a conclusion, the calculated results were compared with the experimental spectra of the 2M1HB5C molecule, which were in a good agreement with observed ones.

Keywords

• 2-methyl-1h-benzimidazole-5-carboxylic acid
• DFT method
• NBO analysis
• Molecular electrostatic potential (MEP)