Experimental and quantum chemical computational study of E 1 5 3 4 dimethylphenyldiazenyl 2 hydroxyphenyl ethanone
Yazarlar (5)
Prof. Dr. Serap Yazici Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Ismail Erdem Gümrükçüoǧlu
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
Ismet Şenel
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 | 07-2012 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-07-2012 |
| Cilt / Sayı / Sayfa | 93 / 1 / 208–213 | DOI | 10.1016/j.saa.2012.02.092 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1386142512002090 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this work, the azo dye, (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone, has been synthesized and characterized by IR, and X-ray single-crystal determination. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under the framework of the density functional theory (B3LYP) with 6-31G (d, p). To designate lowest energy molecular conformation of the title molecule, the selected torsion angle was varied every 10° and the molecular energy profile was calculated from −180° to +180°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, and thermodynamic properties were described from the computational process. In addition to these calculations, we were investigated solvent effects on the nonlinear optical properties (NLO) of the title compound. |
| Anahtar Kelimeler |
| Conformational analysis | Crystal structure | Density functional theory (DFT) | Diazenyl | Non-linear optical properties (NLO) | Solvent media |
Science Direct
Experimental and quantum chemical computational study of E 1 5 3 4 dimethylphenyldiazenyl 2 hydroxyphenyl ethanone
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 20 |
| Scopus | 21 |
| Google Scholar | 18 |