PM3 semiempirical study and its comparison with X ray crystal structure of 2 methyl 4 4 methoxyphenylazo phenol
Yazarlar (5)
Prof. Dr. Nazan Ocak Iskeleli Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Hasan Karabiyik Dokuz Eylül Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Ondokuz Mayis Üniversitesi, Türkiye
Hande Petek
Ondokuz Mayis Üniversitesi, Türkiye
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 (Q2) | ||
| Dergi ISSN | 1040-0400 Dergi Bilgileri (2006) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2006 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 20-06-2006 |
| Cilt / Sayı / Sayfa | 17 / 4 / 393–399 | DOI | 10.1007/s11224-006-9051-z |
| Makale Linki | http://apps.webofknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=20&SID=V1xE8VAW2H1l8erm9g2&page=1&doc=9&cacheurlFromRightClick=no | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The crystal and molecular structure of 2-methyl-4-(4-methoxyphenylazo)phenol have been determined by X-ray single crystal diffraction technique. The compound crystallizes in the monoclinic space group P21/c with a=9.7763(8) Å, b=11.3966(8) Å, c=11.9531(8) Å and β=108.752(6)°. In addition to the molecular geometry from X-ray experiment, its optimized molecular structure has been obtained with the aid of PM3 semiempirical quantum mechanical method, and then the corresponding geometric parameters were compared with those of X-ray crystallography. To determine conformational flexibility and crystal packing effects on the molecules, molecular energy profile of the title compound was obtained with respect to two selected degrees of torsional freedom, which were varied from −180° to +180° in steps of 10°. Crystal structure of the title compound is a fibroid structure constructed by C–H···O and O–H···N type … |
| Anahtar Kelimeler |
| Azo compound | Crystal structure | Fibroid structure | Hydrogen bond | PM3 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |