title: A study of the molecular, vibrational, electronic and quantum chemical investigation of 2-methyl-1-vinylimidazole.
abstract: The spectroscopic properties of 2-methyl-1-vinylimidazole (abbreviated as 2M1VIM) were examined by FT-IR, FT-Raman and NMR techniques. FT-IR and FT-Raman spectra were recorded in the region 4000-400cm(-1) and 3500-50cm(-1), respectively. The (1)H and (13)C NMR spectra were recorded in CDCl3. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP and LSDA methods with 6-311++G(d,p) basis set. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibration were assigned on the basis of potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanical (SQM) method. The optimized structure of the compound was interpreted and compared with the reported experimental values. The observed vibrational ware numbers, absorption wavelengths and chemical shifts were compared with calculated values. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. As a result, the optimized geometry, and calculated spectroscopic data show a good agreement with the experimental results.
authors.affiliation: Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India. Electronic address: rj_xavier@yahoo.com.
authors.forename: R
authors.initials: R
authors.lastname: John Xavier
authors.affiliation: Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India.
authors.forename: P
authors.initials: P
authors.lastname: Dinesh
keywords: 1-Methyl-2-imidazolethiol; FT-IR; FT-Raman; NMR:DFT; SQM