Spectroscopic, Quantum Chemical, Physical and Antioxidant Studies on 2-Amino 4-Picolinium 4-Nitrobenzoate – An Organic Crystal for Nonlinear Optical and Biological Applications

Abstract

Abstract The title compound, 2-amino 4-picolinium 4-nitrobenzoate (2A4PNB), has been identified as a nonlinear optical material and its good quality single crystals were grown from methanol solution. It crystallizes in monoclinic system with the non-centro symmetric space group Pc. Its structure and chemical compositions were confirmed by the X-ray diffraction and microanalysis studies, respectively. FTIR, UV-Visible-NIR, NMR and photoluminescence (PL) spectra have been recorded and extensive spectroscopic investigations have been carried out. The grown crystals have been subjected to micro hardness and photoconductivity studies to explore its physico chemical properties. The free radical scavenging activity of the complex has been determined against DPPH and H2O2 radicals. In addition, the quantum chemical studies were performed on the isolated 2A4PNB molecule using DFT calculations at the B3LYP/6-311++G (d,p) basis set.