Growth, characterization and quantum chemical studies of an organic single crystal: 3-Aminopyridine 4-Nitrophenol for opto-electronic applications

A recently identified new organic nonlinear optical (NLO) material, 3-Aminopyridine 4-Nitrophenol (3AP4NP) was synthesized and good quality single crystals were grown by slow evaporation solution growth technique. Microanalysis, powder XRD and FT-IR spectral studies were performed on 3AP4NP to ascertain its composition, phase and various characteristic functional groups respectively. The NLO efficiency was measured to be about 2.7 times greater than that of standard KDP. The UV-Vis-NIR and fluorescence spectral data of the crystal were recorded to explore its optical transmission and emission properties respectively. The dielectric properties were evaluated as a function of frequency at various temperatures. The photoconducting nature was analyzed and confirmed to be positive. The hardness test performed at room temperature revealed the moderate hardness of the material. Quantum chemical calculations were performed for the title molecule by DFT using B3LYP/6-311 + + G(d,p) basis set to analyze first hyperpolarizability, HOMO–LUMO energies and molecular electrostatic potential. The atomic charge distributions of various atoms present in the molecule were obtained by Mulliken charge analysis. Stability of the compound arising from hyper-conjugative interactions, intra-molecule rehybridization and charge delocalization within the molecule were analyzed using NBO analysis.