Theoretical study of molecular structures vibrational and NMR spectra on azobenzene derivatives
Yazarlar (2)
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
F. Ucun
Süleyman Demirel Üniversitesi, Türkiye
Süleyman Demirel Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Indian Journal of Physics (Q2) | ||
| Dergi ISSN | 0973-1458 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 26-09-2013 |
| Cilt / Sayı / Sayfa | 88 / 2 / 119–127 | DOI | 10.1007/s12648-013-0398-x |
| Makale Linki | http://www.springer.com/physics/journal/12648 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| In this study, we have calculated the most stable tautomeric forms and their ground state conformers of 2,4-dihydroxyazobenzene and 2,4-dihydroxy-6-methyl-4′-nitroazobenzene molecules. Calculations show that the most preferential tautomeric forms of these molecules are azo form for 2,4-dihydroxyazobenzene and hydrazo form for 2,4-dihydroxy-6-methyl-4′-nitroazobenzene. Vibrational frequencies, 1H and 13C NMR shifts of ground state conformers of stable tautomeric forms of the molecules have been calculated by using density functional theory-B3LYP method with 6-311G(d,p) basis set. All assignments of theoretical frequencies have been performed by potential energy distribution analysis. Calculated spectral results are in a good agreement with the corresponding experimental data. |
| Anahtar Kelimeler |
| 2,4-Dihydroxy-6-methyl-40-nitroazobenzene | 2,4-Dihydroxyazobenzene | Density functional theory | IR spectra | NMR spectra |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |
| Google Scholar | 2 |