Conformational analysis and crystal structure of E 3 methyl 4 p tolyldiazenyl phenol
Yazarlar (4)
Prof. Dr. Hasan Karabiyik Dokuz Eylül Üniversitesi, Türkiye
Prof. Dr. Nazan Ocak Iskeleli Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Ondokuz Mayis Üniversitesi, Türkiye
Erbil Aǧar
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Structural Chemistry (Q3) | ||
| Dergi ISSN | 1040-0400 Dergi Bilgileri (2007) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2007 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 08-12-2006 |
| Cilt / Sayı / Sayfa | 18 / 1 / 87–93 | DOI | 10.1007/s11224-006-9130-1 |
| Makale Linki | http://link.springer.com/10.1007/s11224-006-9130-1 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The single crystal X-ray diffraction analysis of the title compound, C14H14N2O, reveals that an interesting intermolecular or extended structure (hydrogen-bonded polymeric zigzag chains) is formed by linking its monomer units with O–H···N type intermolecular hydrogen bonds. The compound crystallizes in the monoclinic space group P21/n with a = 5.8151(5) Å, b = 18.106(1) Å, c = 11.515(1) Å and β = 96.891(7)°. In order to understand better its structural aspects in solid state, quantum chemical (PM3) calculations were performed on a part of the extended structure of the title compound containing ten monomers. To determine in vacuo conformational flexibility of the compound, molecular energy profile of the title compound was obtained with respect to a selected torsional degree of freedom and the pedal angle varied from −180° to +180° in every 10°. The results from the computational study suggest that hydrogen … |
| Anahtar Kelimeler |
| Azobenzene | Crystal structure | Hydrogen bond | Pedal motion | PM3 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 10 |
| Scopus | 11 |
| Google Scholar | 12 |