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 anddevelopment of strong state multi–component frameworks, especially in the field of pharmaceuticalscience. Cocrystals have gained a lot of recent attention owing to their amenability to design and theirability to tailor physiochemical property. The greatest potential of cocrystals resides in the improvementof physical properties of cocrystals like solubility, dissolution rate, melting point, color, etc. With respectto those of coformers, Cocrystallization leads to formation of a crystalline complex comprising of two ormore molecules bonded together in the crystal lattice through non–covalent interactions like hydrogenbonding (HB). While, salt formation involves association between two counter ions and also throughcharge assisted HB. The technique of cocrystallization continues to gain significance for its application tothe design of new supramolecular structures with desired functional properties. Various supramoleculararchitectures comprising acids and a variety of N–containing basic components have been archivedrecently. Phthalimide derivatives are used as anesthetics, DNA–cleaver agents, tumericidals, opticalbrighteners, and dyes [1-3]. In context of previous research work, herein we further extend, report thesynthesis and the crystal structures of organic cocrystals of 2,3diamino pyridine with benzoeic acid. Infollowings, using high level TD-DFT calculations, the structural and electronic geometry of 1 have beenstudied. 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.

Keywords:

TD-DFT , Supramolecular , Benzoeic Acid , 2 , 3-Diamino Pyridine