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

Abstract

A novel oxazole-5-one derivative 2-o-tolyl-4-(3-N,N- dimethylaminophenylmethylene)-oxazol-5-one (TDPO) C<inf>19</inf>H <inf>18</inf>N<inf>2</inf>O<inf>2</inf> 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.