A study on optimum transition state and tautomeric structuresof a bis heterocyclic monoazo dye
Yazarlar (2)
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
M. Yildiz
Karamanoğlu Mehmetbey Üniversitesi, Türkiye
Karamanoğlu Mehmetbey 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 (Q3) | ||
| Dergi ISSN | 0973-1458 Dergi Bilgileri (2015) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2015 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 13-08-2014 |
| Cilt / Sayı / Sayfa | 89 / 2 / 107–114 | DOI | 10.1007/s12648-014-0559-6 |
| Makale Linki | http://link.springer.com/article/10.1007/s12648-014-0559-6 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| In this study, possible tautomeric forms and ground state conformers of a bis-heterocyclic monoazo dye, 4-[ethyl 4′-methyl-5′-(phenylcarbamoyl)thiophene-3′-carboxylate-2′-ylazo]-3-methyl-1H-pyrazolin-5-one, have been calculated using density functional theory methods with 6-31G (d) basis set. 1H and 13C chemical shifts of tautomeric forms have been calculated. Calculated vibrational frequencies and chemical shifts have been compared with corresponding experimental data. Using time-dependent Hartree–Fock method, electronic absorption spectrum of title compound has been calculated and compared with experimental maximum wavelength data. Quantum Synchronous Transit2 approaches have been used for finding the optimum transition state and tautomeric forms of studied molecule. Calculations have shown that the most probable preferential form of this molecule in ground state is hydrazo … |
| Anahtar Kelimeler |
| Bis-heterocyclic monoazo dyes | Density functional theory | Infrared spectra | Tautomeric form |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 4 |
| Scopus | 4 |
| Google Scholar | 6 |