%0 Journal Article
%T Structural characterization and DFT studies of the highly disordered compound 2-phenyl-4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecyl)benzylidene]-5-oxazolone
%A Duygu BARUT CELEPC£¿
%J -
%D 2019
%X 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¨CH£¿£¿£¿O type intermolecular hydrogen bonds, C¨CH£¿£¿£¿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
%K Oksazol-5-on
%K ta£¿ eter
%K kristal yap£¿
%K YFT
%K molek¨¹ler orbitaller
%U http://dergipark.org.tr/baunfbed/issue/43927/544635