Molecular structure and vibrational spectra of 2 and 5 methylbenzimidazole molecules by density functional theory
Yazarlar (5)
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa ÖZDURAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Kırşehir Ahi Evran Üniversitesi, Türkiye
Arignar Anna Government Arts College, Namakkal, Hindistan
Annamalai University, Hindistan
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy | ||
| Dergi ISSN | 1386-1425 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2010 |
| Cilt / Sayı / Sayfa | 76 / 2 / 107–114 | DOI | 10.1016/j.saa.2010.02.032 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S1386142510001071 | ||
| 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 |
Science Direct
Molecular structure and vibrational spectra of 2 and 5 methylbenzimidazole molecules by density functional theory
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 17 |
| SCOPUS | 19 |
| Google Scholar | 23 |