Experimental X ray FT IR and UV vis spectra and Theoretical Methods DFT study of E 3 methoxy 2 p tolylimino methyl phenol
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 | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (Q2) | ||
| Dergi ISSN | 1386-1425 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-07-2014 |
| Cilt / Sayı / Sayfa | 128 / 1 / 748–758 | DOI | 10.1016/j.saa.2014.02.186 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1386142514003850 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| A suitable single crystal of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol, formulated as C15H15N1O2, reveals that the structure is adopted to its E configuration about the azomethine Cdouble bondN double bond. The compound adopts a enol–imine tautomeric form with a strong intramolecular Osingle bondH⋯N hydrogen bond. The single crystal X-ray diffraction analysis at 296 K crystallizes in the monoclinic space group P21/c with a = 13.4791(11) Å, b = 6.8251(3) Å, c = 18.3561(15) Å, α = 90°, β = 129.296(5)°, γ = 90° and Z = 4. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR and UV–vis spectrometry.Optimized molecular structure and harmonic vibrational frequencies have been investigated by DFT/B3LYP method with 6-31G(d,p) basis set. Stability of the molecule, hyperconjugative interactions, charge delocalization and intramolecular hydrogen … |
| Anahtar Kelimeler |
| Density functional theory (DFT) | Molecular electrostatic potential (MEP) | Natural bond analysis (NBO) | Natural population analysis (NPA) | Nonlinear optical properties (NLO) | Schiff bases |
Science Direct
Experimental X ray FT IR and UV vis spectra and Theoretical Methods DFT study of E 3 methoxy 2 p tolylimino methyl phenol
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 41 |
| Scopus | 44 |
| Google Scholar | 49 |