Theoretical and experimental investigation of (E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol: Enol–keto tautomerism, spectroscopic properties, NLO, NBO and NPA analysis
Yazarlar (3)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Çiğdem Albayrak
Orhan Büyükgüngör
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Ingilizce | Basım Tarihi | 01-2014 |
| Cilt / Sayı / Sayfa | 1065 / 0 / 210–222 | DOI | 10.1016/j.molstruc.2014.02.062 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2014.02.062 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The molecular structure and spectroscopic properties of (E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol were investigated by X-ray diffraction, FT-IR and UV–vis spectroscopy. The vibrational frequencies calculatedusing DFT/B3LYP/6-31G(d,p) method. Results showed better agreement with the experimental values. The electronic properties was studied and the most prominent transition corresponds to π → π* and n → π*. Two types of intramolecular hydrogen bonds are strong Osingle bondH⋯N interactions in enol-imine form and Nsingle bondH⋯O interactions in keto-amine form are compared by using density functional theory (DFT) method with B3LYP applying 6-31G(d,p) basis set. Both enol–keto tautomers engender six-membered ring due to intramolecular hydrogen bonded interactions.Geometry optimizations in solvent media were performed with the same level of theory by the polarizable … |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 59 |