Quantum Chemical Calculations of 5-Diethylamino-2-{[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol Single Crystal Containing Heteroatoms
Yazarlar (4)
Prof. Dr. Tuncay KARAKURT Kırşehir Ahi Evran Üniversitesi, Türkiye
Muharrem Dinçer Ondokuz Mayıs Üniversitesi, Türkiye
Alaaddin Çukurovalı Firat Üniversitesi Tip Fakültesi, Türkiye
İbrahim Yılmaz Karamanoğlu Mehmetbey Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Polycyclic Aromatic Compounds (Q2) | ||
| Dergi ISSN | 1040-6638 Dergi Bilgileri (2022) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2022 |
| Cilt / Sayı / Sayfa | 42 / 10 / 7476–7499 | DOI | 10.1080/10406638.2021.2004173 |
| Makale Linki | https://mc.manuscriptcentral.com/gpol | ||
| UAK Araştırma Alanları |
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| Özet |
| 5-Diethylamino-2-{[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol single crystal was synthesized and by using FT-IR, NMR and UV-Vis spectral techniques and X‒ray diffraction method were characterized. It has adopted an enol-imine tautomeric form with a strong intramolecular O‒H···N and intermolecular N‒H···N hydrogen bond interaction. The compound has a photochromic property and is not planar. NMR chemical shift values, FT-IR and UV-Vis spectra of the title compound were theoretically calculated using density functional theory (DFT) and the spatial magnetic property known as visual ICSS employing the NICS concept was calculated. Using the TD‒DFT method, the electronic absorption spectrum was calculated and determined to be in good agreement with the experimental UV‒Vis values. It has been found that the title compound may have two tautomer structures (enol-imine … |
| Anahtar Kelimeler |
| corrosion inhibition | electrophilic and nucleophilic attack | FT-IR | ICSS | NMR and UV‒Vis spectral techniques | X-ray |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |