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Journal of Structural Chemistry

2011 year, number 2

Structural and Photophysical Characterization, Topological and Conformational Analysis of 2-o-tolyl-4-(3-N,N-dimethylaminophenylmethylene)-oxazol-5-one

R. Sevin??ek1, G. ??zt??rk2, M. Ayg??n1, S. Alp2, O. B??y??kg??ng??r3
1 Department of Physics Faculty of Arts & Sciences Dokuz EylГјl University
2 Department of Chemistr, Faculty of Arts & Sciences Dokuz EylГјl University
3 Department of Physics Faculty of Arts & Sciences Ondokuz MayД±s University
Keywords: crystal structure, oxazole-5-one, conformational analysis, topological analysis
Pages: 412-418


A novel oxazole-5-one derivative 2-o-tolyl-4-(3-N,N-dimethylaminophenylmethylene)-oxazol-5-one (TDPO) C19H18N2O2 is synthesized and characterized and the crystal structure is determined by X-ray crystallography. TDPO is monoclinic in the P21/c space group. The molecule adopts the Z configuration. To enlighten the flexibility of TDPO, the sel ected torsion angle is varied fr om -180° to 180° in each 10° separately, and the molecular energy profile is calculated and analyzed by density functional calculations. In addition, Bader′s QTAIM analysis is performed to investigate the intramolecular weak interactions.