Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2 …
Yazarlar (3)
Zeynep Demircioğlu
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Orhan Büyükgüngör
Sinop Üniversitesi
Sinop Üniversitesi
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular structure (Q3) | ||
| Makale Dili | – | Basım Tarihi | 07-2015 |
| Cilt / Sayı / Sayfa | 1091 / 0 / 183–195 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286015001854 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The molecular structure and spectroscopic properties of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol, were characterized by X-ray diffraction, FT-IR and UV–Vis spectroscopy. All of theoretical calculations and optimized geometric parameters have been calculated by using density functional theory (DFT) with hybrid method B3LYP by 6-31G(d,p) basis set. The title compound of C15H15N1O3 have been analyzed according to electronic and energetics behaviors for enol-imine and keto-amine tautomers. Both these tautomers engender six-membered ring due to intramolecular hydrogen bonded interactions. Two types of intramolecular hydrogen bonds (a) strong O–H⋯N interactions in enol-imine form and (b) N–H⋯O interactions in keto-amine form are compared particularly. The theoretical vibrational frequencies have been found in good agreement with the corresponding experimental data. A … |
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