Computational, Spectral & Single Crystal Studies of 4-chloro-N,Ndiphenylbenzamide

The present work comprises of spectroscopic, crystal and in silico studies of 4-chloro-N,Ndiphenylbenzamide. Synthesis of the compound was done followed by respective characterization by different spectral approaches. The in silico studies of title compound was further performed to ascertain various structural and geometrical parameters. All the studies were carried out at thetheory level B3LYP functional and 6-31G (d, p) as basis set. The geometry and other structural aspects of 4-chloro-N,Ndiphenylbenzamide were confirmed by X-ray diffraction.