Synthesis, Crystal Structure, Supramolecular Assembly Inspection by Hirshfeld Surface Analysis and Computational Exploration of 4-Phenyl-6-(p-Tolyl)Pyrimidin-2 (1H)-One (PPTP)

The three-component condensation reaction of 4-methylbenzaldehyde with acetophenone and urea in the presence of CF 3 COOH was investigated and as a result, 4-phenyl-6-( p -tolyl)pyrimidin-2(1 H )-one (PPTP) was synthesized. The structure was determined by single crystal X-rays diffraction analysis which inferred that the PPTP crystallized in monoclinic crystal system with space group P 2 1 / c . The dihedral angles between the aromatic rings indicate that the molecule is non-planar. The crystal packing is mainly stabilized by N–H⋯O and C–H⋯O bonding which is further stabilized by off-set π⋯π stacking interactions. The supramolecular assembly is further investigated by Hirshfeld surface analysis. The mechanical behaviour is predicted by the void analysis Moreover, the computational study is carried out for finding the interaction energy between molecular pair by using B3LYP/6-31G( d , p ) electron density model. The study inferred the role of various types of interaction energies in stabilizing the crystal packing.