Synthesis, growth, structure and spectroscopic characterization of a new organic nonlinear optical hydrogen bonding complex crystal: 3-carboxyl anilinium p-toluene sulfonate.

A new organic nonlinear optical hydrogen bonding complex salt of 3-carboxyl anilinium p-toluene sulfonate has been synthesized and highly transparent good quality single crystals of it were successfully grown employing slow solvent evaporation solution growth technique at ambient temperature. The (1)H and (13)C NMR spectra were recorded to establish the molecular structure. The single crystal XRD analysis carried out reveals that the title salt crystallizes in monoclinic crystal system with non-centrosymmetric P2₁ space group. The FT-IR spectrum was recorded to confirm the presence of various functional groups in the grown title crystal. The UV-Vis-NIR transmission spectrum was recorded to apprehend the suitability of the single crystal of the title salt for various optical and NLO applications. The TG/DTA thermal analysis was performed to establish the thermal stability of the crystal. The SHG activity in the grown crystal was identified employing the modified Kurtz-Perry powder test. The electronic charge distribution and reactivity of the molecules within the title complex was studied by HOMO and LUMO analysis and the molecular electrostatic potential (MEP) of the title crystal was performed using the B3LYP method.