Quantum chemical vibrational study, molecular property, FTIR, FT-Raman spectra, NBO, HOMO-LUMO energies and thermodynamic properties of 1-methyl-2-phenyl benzimidazole.
The solid phase FT-IR and FT-Raman spectra of 1-methyl-2-phenyl benzimidazole (MPBZ) have been recorded in the condensed state. In this work, experimental and theoretical study on the molecular structure, quantum chemical calculations of energies and vibrational wavenumbers of MPBZ is presented. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311+G(d,p) and 6-311++G(d,p) basis set for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the region of 4000-400 cm(-1) and with Fourier transform Raman spectrum in the region of 4000-100 cm(-1). Complete vibrational assignments, analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values. The study is extended to calculate the HOMO-LUMO energy gap, NBO, mapped molecular electrostatic potential (MEP) surfaces, polarizability, Mulliken charges and thermodynamic properties of the title compound.
Department of Physics, Srimad Andavan Arts and Science College, Tiruchirappalli 620005, India.
M
M
Karnan
Centre for Research, Department of Physics, A.A. Government Arts College, Musiri 621211, India. Electronic address: brsbala@rediffmail.com.
V
V
Balachandran
Department of Physics, Government Arts College, Tiruchirappalli 620022, India.
M
M
Murugan
Department of Physics, JJ College of Arts and Science, Pudukkottai 622404, India.
M K
MK
Murali
D001562:Benzimidazoles / Q000737:chemistry; D003198:Computer Simulation; D005583:Fourier Analysis; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D016011:Normal Distribution; D012984:Software; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013499:Surface Properties; D013816:Thermodynamics; D014732:Vibration
D001562:Benzimidazoles
1-Methyl-2-phenyl benzimidazole; HOMO–LUMO; MEP surface; NBO; Vibrational spectra