Synthesis spectroscopic characterizations and quantum chemical computational studies of Z 4 E 4 fluorophenyl diazenyl 6 3 hydroxypropylamino methylene 2 methoxycyclohexa 2 4 dienone
Yazarlar (4)
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Mustafa Odabaşoǧlu
Pamukkale Üniversitesi, Türkiye
Pamukkale Üniversitesi, Türkiye
Arzu Özek
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis 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 (2012) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2012 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-01-2012 |
| Cilt / Sayı / Sayfa | 85 / 1 / 85–91 | DOI | 10.1016/j.saa.2011.09.020 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1386142511008249 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this study, the molecular structure and spectroscopic properties of the title compound were characterized by X-ray diffraction, FT-IR and UV–vis spectroscopies. These properties were also investigated using DFT method. The most convenient conformation of title compound was firstly determined. The geometry optimizations in gas phase and solvent media were performed by DFT methods with B3LYP adding 6-31G(d) basis set. The differences between crystal and computational structures are due to crystal packing in which hydrogen bonds play an important role. UV–vis spectra were recorded in different organic solvents. The results show that title compound exists in both keto and enol forms in DMSO, EtOH but it tends to shift towards enol form in benzene. The polar solvents facilitate the proton transfer by decreasing the activation energy needed for Transition State. The formation of both keto and enol forms in … |
| Anahtar Kelimeler |
| Azo dye | DFT | Non-linear optical properties | Schiff Base | Spectral characterization | TD-DFT |
Science Direct
Synthesis spectroscopic characterizations and quantum chemical computational studies of Z 4 E 4 fluorophenyl diazenyl 6 3 hydroxypropylamino methylene 2 methoxycyclohexa 2 4 dienone
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