STRUCTURAL AND PHOTOPHYSICAL CHARACTERIZATION, TOPOLOGICAL AND CONFORMATIONAL ANALYSIS OF 2-o-TOLYL-4-(3-N,N-DIMETHYLAMINOPHENYLMETHYLENE)-OXAZOL-5-ONE

SEVİNÇEK R., ÖZTÜRK G., Aygun M., ALP S., Buyukgungor O.

JOURNAL OF STRUCTURAL CHEMISTRY, vol.52, no.2, pp.405-411, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 52 Issue: 2
  • Publication Date: 2011
  • Doi Number: 10.1134/s0022476611020247
  • Journal Name: JOURNAL OF STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.405-411
  • Keywords: crystal structure, oxazole-5-one, conformational analysis, topological analysis, ATOMS
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

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 P2(1)/c space group. The molecule adopts the Z configuration. To enlighten the flexibility of TDPO, the selected torsion angle is varied from -180 degrees to 180 degrees in each 10 degrees 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.