Molecular structure and vibrational spectra of 2- and 5-methylbenzimidazole molecules by density functional theory.
The 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 6-31 G(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.
Güllüoglu
M Tahir
MT
Ahi Evran Universitesi Fen-Edebiyat Fakültesi Fizik Bölümü, 40040, Aşikpaşa kampüsü, Kirşehir, Turkiye. mtahir@gazi.edu.tr
Ozduran
Mustafa
M
Kurt
Mustafa
M
Kalaichelvan
S
S
Sundaraganesan
N
N
D001562:Benzimidazoles / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D001562:Benzimidazoles; C551257:5-methylbenzimidazole; C109865:2-methylbenzimidazole