Determination of proton transfer and the corresponding structures of 2,3-Diamino Pyridine with Benzoeic Acid using combined experimental and theoretical approaches

Noble prize was awarded to founders of Supramolecular Chemistry for the year of 1987. Cocrystal development has attracted huge consideration because of its pertinence in the configuration and development of strong state multi–component frameworks, especially in the field of pharmaceutical science. Cocrystals have gained a lot of recent attention owing to their amenability to design and their ability to tailor physiochemical property. The greatest potential of cocrystals resides in the improvement of physical properties of cocrystals like solubility, dissolution rate, melting point, color, etc. with respect to those of coformers, Cocrystallization leads to formation of a crystalline complex comprising of two or more molecules bonded together in the crystal lattice through non–covalent interactions like hydrogen bonding (HB). While, salt formation involves association between two counter ions and also through charge assisted HB. The technique of cocrystallization continues to gain significance for its application to the design of new supramolecular structures with desired functional properties. Various supramolecular architectures comprising acids and a variety of N–containing basic components have been archived recently. Phthalimide derivatives are used as anesthetics, DNA–cleaver agents, tumericidals, optical brighteners, and dyes [1-3]. In context of previous research work, herein we further extend, report the synthesis and the crystal structures of organic cocrystals of 2,3diamino pyridine with benzoeic acid. In followings,using high level TD-DFT calculations, the structural and electronic geometry of 1 have been studied. Finally, electronic transition assignments, vibrational, and frontier molecular orbital (FMO) analysis in ground state have been executed with the aid of DFT/B3LYP/6−311+G(d,p) level of theory.