PM3 semiempirical study and its comparison with X ray crystal structure of 4 2 Methyl 4 4 methoxyphenylazo phenoxyphtalonitrile
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 | Journal of Chemical Crystallography (Q4) | ||
| Dergi ISSN | 1074-1542 Dergi Bilgileri (2006) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2006 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-08-2006 |
| Cilt / Sayı / Sayfa | 36 / 11 / 709–714 | DOI | 10.1007/s10870-006-9124-2 |
| Makale Linki | http://apps.webofknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=20&SID=V1xE8VAW2H1l8erm9g2&page=1&doc=8&cacheurlFromRightClick=no | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The molecular and crystal structures of the title compound, C22H16N4O2, were determined by single crystal X-ray diffraction technique. The title compound crystallizes in monoclinic space group P1 21/n1, with a=12.7811(9) Å, b=8.2002(4) Å, c=17.8772(14) Å, Z=4, Dcalc=1.3112(1) g/cm3, μ (Mo-Kα)=0.087 mm−1. The structure was solved by direct methods and refined to a final R=0.056 for 1891 reflections with I > 2σ (I). The asymmetric unit in the crystal structure contains only one neutral molecule. The positions of nitrogen atoms in the azo groups were disordered. There is no classic hydrogen bond in the crystal structure. The molecules in the crystal structure are stacked by π–π stacking and one edge-to-face interactions. In order to determine conformational flexibility and crystal packing effects on the molecules, molecular energy profile of the title compound was obtained with respect to the selected torsion … |
| Anahtar Kelimeler |
| Azo compound | Conformational analysis | Crystal structure | Phtalonitrile | PM3 |
