Molecular structure of Z 6 5 chloro 2 hydroxyphenylamino methylene 3 diethylamino cyclohexa 2 4 dienone A combined experimental and theoretical study
Yazarlar (4)
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Mustafa Odabaşoǧlu
Pamukkale Üniversitesi, Türkiye
Pamukkale 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 (2011) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2011 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-03-2011 |
| Cilt / Sayı / Sayfa | 989 / 1 / 31–37 | DOI | 10.1016/j.molstruc.2010.12.031 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286010009956 | ||
| UAK Araştırma Alanları |
Organik Kimya
|
||
| Özet |
| The crystal structure and spectroscopic properties of ortho-hydroxy Schiff base compound (Z)-6-[(5-chloro-2-hydroxyphenylamino)methylene]-3-(diethylamino)cyclohexa-2,4-dienone were determined by X-ray diffraction, IR and UV–Vis spectroscopy techniques. Molecules of the compound exist as NH tautomeric form in solid state. The gas phase geometry optimizations of two possible tautomeric forms of the title compound were achieved using DFT calculations at B3LYP/6-31G(d,p) level of theory. In order to describe the potential energy barrier belonging to the intramolecular proton transfer and to observe the effects of transfer on the molecular geometry, a relaxed potential energy surface (PES) scan was performed based on the optimized geometry of the NH tautomeric form by varying the redundant internal coordinate, N–H bond distance. At the same level of theory, the vibrational frequencies were calculated … |
| Anahtar Kelimeler |
| DFT | HOMA | Intramolecular proton transfer | Schiff base | Tautomerism |
Science Direct
Molecular structure of Z 6 5 chloro 2 hydroxyphenylamino methylene 3 diethylamino cyclohexa 2 4 dienone A combined experimental and theoretical study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 16 |
| Scopus | 16 |
| Google Scholar | 17 |