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)
Zeynep Demircioǧlu
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
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 | İngilizce | Basım Tarihi | 05-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-05-2014 |
| Cilt / Sayı / Sayfa | 1065 / 1 / 210–222 | DOI | 10.1016/j.molstruc.2014.02.062 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286014002518 | ||
| UAK Araştırma Alanları |
Organik Kimya
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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 … |
| Anahtar Kelimeler |
| Density functional theory (DFT) | Mulliken electronegativity | Natural bond analysis (NBO) | Natural population analysis (NPA) | Nonlinear optical properties (NLO) |
Science Direct
Theoretical and Experimental Investigation of E 2 3 4 dimethylphenyl imino methyl 3 methoxyphenol Enol Keto Tautomerism Spectroscopic Properties NLO NBO and NPA Analysis
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