Molecular structure and vibrational spectra of 2 and 5 methylbenzimidazole molecules by density functional theory
Yazarlar (5)
Mehmet Tahir Güllüoğlu Harran Üniversitesi, Türkiye
Prof. Dr. Mustafa ÖZDURAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa KURT Kırşehir Ahi Evran Üniversitesi, Türkiye
S. Kalaichelvan Arignar Anna Government Arts College, Namakkal
Gowtha N Sundaraganesan Annamalai University
| 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 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| 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 400–4000cm−1 and 50–3500cm−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. |
| Anahtar Kelimeler |
| 2-Methylbenzimidazole and 5-methylbenzimidazole | Density functional theory | Infrared spectra | Raman spectra |
Science Direct
Molecular structure and vibrational spectra of 2 and 5 methylbenzimidazole molecules by density functional theory
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 22 |
| Scopus | 2 |
| Web of Science | 17 |