The spectroscopic FT IR UV vis Fukui function NLO NBO NPA and tautomerism effect analysis of E 2 2 hydroxy 6 methoxybenzilidene amino benzonitrile
Yazarlar (3)
Zeynep Demircioʇlu
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 (2015) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2015 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-03-2015 |
| Cilt / Sayı / Sayfa | 139 / 1 / 539–548 | DOI | 10.1016/j.saa.2014.11.078 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1386142514017429 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000–400 cm−1. Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV–vis spectrum of the compound was recorded in the region 200–800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to π → π∗.Hybrid density functional theory … |
| Anahtar Kelimeler |
| Fukui function analysis | Mulliken electronegativity | Natural bond orbital analysis (NBO) | Natural population analysis (NPA) | Nonlinear optical properties (NLO) |
Science Direct
The spectroscopic FT IR UV vis Fukui function NLO NBO NPA and tautomerism effect analysis of E 2 2 hydroxy 6 methoxybenzilidene amino benzonitrile
BM Sürdürülebilir Kalkınma Amaçları
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| Web of Science | 127 |
| Scopus | 142 |
| Google Scholar | 146 |