Spectroscopic molecular structure characterizations and quantum chemical computational studies of E 5 diethylamino 2 2 fluorophenylimino methyl phenol
Yazarlar (2)
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Rene Frank Universität Leipzig, Almanya
| 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 (2010) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2010 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-12-2010 |
| Cilt / Sayı / Sayfa | 984 / 1 / 214–220 | DOI | 10.1016/j.molstruc.2010.09.030 |
| Makale Linki | http://apps.webofknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=15&SID=N2PHr9GtJvTfxHUgNeq&page=1&doc=29&cacheurlFromRightClick=no | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The molecular structure and spectroscopic properties of (E)-5-(diethylamino)-2-[(2-fluorophenylimino)methyl]phenol were characterized by X-ray diffraction, IR and UV/Vis spectroscopy. These properties of title compound were also investigated from calculative point of view. Geometry optimization in gas phase was performed using DFT method with B3LYP applying 6-311G(d,p) basis set and geometry optimizations in solvent media were performed with the same level of theory by the polarizable continuum model (PCM). TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of title compound. In addition, while the non-linear optical properties were computed, thermodynamic properties were obtained at the optimized geometry with the same level of theory. The intramolecular proton transfer process from enol form to keto form was … |
| Anahtar Kelimeler |
| Computational study | DFT | Intramolecular proton transfer | Non-linear optical properties | Schiff base | TD-DFT |
Science Direct
Spectroscopic molecular structure characterizations and quantum chemical computational studies of E 5 diethylamino 2 2 fluorophenylimino methyl phenol
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 27 |
| Scopus | 28 |
| Google Scholar | 36 |