Experimental and theoretical perspectives on 2-amino 5-bromopyridinium salicylate: a third order nonlinear optical material

Organic charge–transfer complex of 2-amino 5-bromopyridinium salicylate (2A5BPSA) single crystals were grown by slow evaporation solution growth technique using methanol as a solvent. The phases and functional groups of 2A5BPSA have been identified and confirmed through powder X-ray diffraction and Fourier transform infrared. The optical transmittance window and the lower cutoff wavelength of the 2A5BPSA have been identified by UV–Vis–NIR studies. Dielectric studies were carried out for the grown crystals at various temperatures from the frequency ranging from 50 Hz to 5 MHz. Photoconductivity and microhardness studies were also performed for the 2A5BPSA crystal sample. The nonlinear refractive index, nonlinear absorption coefficient have been measured through the Z-scan technique. In addition to that, the quantum chemical calculations on 2A5BPSA have been performed by density functional theory calculations using Hartee–Fock method with HF/6-311++G basis set.