Synthesis and structural properties ofN-3,4-(dichlorophenyl)-3-oxo-3-phenyl-2-(phenylcarbonyl)propanamide and its Cu(II) complex

Abstract

A new N-carboxamide compound (3) was synthesized by the reaction of dibenzoylaceticacid-N-carboxyethyla-mide (1) and 3,4-dichloroaniline (2). TheN-(3,4-dichlorophenyl)-3-oxo-3-phenyl-2-(phenylcarbonyl) propanamide (3)subsequently reacted with Cu salt to produce its Cu(II) complex compound (4). The compounds were characterized byanalytical and spectral methods. In addition, X-ray diffraction was performed to characterize and obtain detailed infor-mation about the structure of3. The fully optimized geometries of compounds3and4were calculated at different basissets by using the Gaussian09 (G09) software to investigate their 3D geometries and electronic structures. Comparisonsbetween the calculated and experimental data including molecular structures, fundamental vibrational modes, and elec-tronic properties were made. The comparisons showed that the theoretical data were compatible with the correspondingexperimental values of compounds3and4.