Structural and photophysical characterization, topological and conformational analysis of 2-o-tolyl-4-(3-N,N-dimethylaminophenylmethylene)- oxazol-5-one

Abstract

A novel oxazole-5-one derivative 2-o-tolyl-4-(3-N,N- dimethylaminophenylmethylene)-oxazol-5-one (TDPO) C19H 18N2O2 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 selected torsion angle is varied from -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. © 2011 by R. Sevinçek, G. Öztürk, M. Aygün, S. Alp, and O. Büyükgüngör.