Structural characterization and DFT studies of the highly disordered compound 2-phenyl-4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecyl)benzylidene]-5-oxazolone

Abstract

In this study, the crystal and molecular structure of the compound 2-phenyl-4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecyl)benzylidene]-5-oxazolone was determined by the single-crystal X-ray diffraction method. The molecular structure of the compound consists of a N-phenyl-(aza-15-crown-5) moiety connected to the oxazol-5-one ring. A phenyl group is also linked to the oxazol-5-one fragment. Crystal structure is stabilized by C-H•••O type intermolecular hydrogen bonds, C-H•••O type intramolecular interaction and pi•••pi interactions. Theoretical studies such as molecular geometry, frontier molecular orbitals and molecular electrostatic potential were performed using the Density Functional Theory (DFT) method B3LYP/6-311G(d,p) basis set. Geometric parameters were compared with the experimental data and the compatibility was observed.