A theoretical study on tautomeric structures of 4 nitroazobenzene 2 4 diol and 4 methyl 4 nitroazobenzene 2 6 diol compounds
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 | Russian Journal of Physical Chemistry A (Q4) | ||
| Dergi ISSN | 0036-0244 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 18-06-2014 |
| Cilt / Sayı / Sayfa | 88 / 7 / 1147–1157 | DOI | 10.1134/S003602441407022X |
| Makale Linki | http://link.springer.com/article/10.1134/S003602441407022X | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| The goal of this study is to determine the most stable tautomeric forms, and their ground state conformers of 4′-nitroazobenzene-2,4-diol and 4-methyl-4′-nitroazobenzene-2,6-diol compounds. The calculations have shown that the most stable tautomeric forms of the compounds are hydrazo form for 4′-nitroazobenzene-2,4-diol and azo form for 4-methyl-4′-nitroazobenzene-2,6-diol. Besides, the vibrational frequencies, 1H and 13C NMR shifts, frontier molecular orbital’s energies for the tautomeric forms of the compounds calculated by using density functional theory-B3LYP method with 6-311G(d) basis set were interpreted. All the assignments of the theoretical frequencies were identified by potential energy distribution (PED) analysis. Generally, theoretical spectral results were seen to be in a good agreement with the corresponding experimental data. |
| Anahtar Kelimeler |
| 4'-nitroazobenzene-2,4-diol | 4-methyl-4'-nitroazobenzene-2,6-diol | density functional theory (DFT) | IR spectra | NMR spectra |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 2 |
| Google Scholar | 2 |