Structural Investigation, Hirshfeld Surface Analysis and Quantum Mechanical Study of two dicyanopyridine derivatives

Abstract Two dicyanopyridine derivatived compounds (I) (C14H10N4) and (II) (C15H16N4) were synthesized with high yields from each reaction of benzylidene malononitrile with dichloride zinc directly in methanol or ethanol solvent . Both the compounds were characterized by NMR, IR, ESI, elemental analysis and single-crystal X-ray diffraction techniques. Investigation of intermolecular interaction via Hirshfeld surface analysis indicates that these close contacts are mainly ascribed to N-H···N hydrogen bonding. Frontier molecular orbital and natural bond orbital (NBO) analysis shows that compound (I) and (II) possess a relatively higher kinetic stability. As a general type of catalyst, the reactive activity in the reaction of benzophenone-imine cyanosilylation was carried out to give a better performance with high yields of 80.0% and 86.0% for (I) and (II) respectively.