Experimental and density functional theory DFT studies on E 2 Acetyl 4 4 nitrophenyl diazenyl phenol
Yazarlar (5)
Prof. Dr. Serap Yazici Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Ismail Gümrükçüǒlu
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 | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2011) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-01-2011 |
| Cilt / Sayı / Sayfa | 985 / 2 / 292–298 | DOI | 10.1016/j.molstruc.2010.11.009 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286010008756 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| A suitable single crystal of (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol, formulated as C14H11N3O4, (I), reveals that the structure is adopted to its E configuration and molecules are linked by CH⋯O hydrogen bonds. The title compound which has been characterized by IR, UV and single crystal X-ray diffraction analysis at 150K crystallizes in the monoclinic space group C 2/c with a=12.8640(8)Å, b=7.3264(3)Å, c=26.9330(17)Å, α=90°, β=93.052(5)°, γ=90°, Z=7. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d,p) basis set. To acquire lowest- energy molecular conformation of the title molecule, the selected torsion angle is varied every 10° and molecular energy profile is calculated from −180° to +180°. Furthermore, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties … |
| Anahtar Kelimeler |
| Density functional theory (DFT) | Diazenyl | Frontier molecular orbitals | Molecular Electrostatic potential (MEP) | Nonlinear optical properties | X-ray analysis |
Science Direct
Experimental and density functional theory DFT studies on E 2 Acetyl 4 4 nitrophenyl diazenyl phenol
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 23 |
| Scopus | 23 |
| Google Scholar | 29 |