| Yazarlar |
Mehmet Tahir Güllüoğlu
Harran Üniversitesi, Türkiye |
Doç. Dr. Mustafa ÖZDURAN
Ahi Evran Üniversitesi, Türkiye |
Prof. Dr. Mustafa KURT
Ahi Evran Üniversitesi, Türkiye |
|
S. Kalaichelvan
|
|
Gowtha N Sundaraganesan
|
| Özet |
| 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 6-31G(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. |
| Anahtar Kelimeler |
| Infrared spectra, Raman spectra, Density functional theory, 2-Methylbenzimidazole and, 5-methylbenzimidazole |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Dergi ISSN | 1386-1425 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2010 |
| Cilt No | 76 |
| Sayı | 2 |
| Sayfalar | 107 / 114 |
| Doi Numarası | 10.1016/j.saa.2010.02.032 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S1386142510001071 |
| Atıf Sayıları | |
| WoS | 16 |
| Google Scholar | 20 |
