Experimental and theoretical studies of 2,5-dichloroanilinium picrate

Organic 2,5-dichloroanilinium picrate crystal was grown by using slow evaporation solution technique. The lattice parameter was estimated by powder X-ray diffraction. The absence of absorption at around Nd:YAG fundamental wavelength was confirmed by ultraviolet-visible absorption study. The vibrational analyses confirm the various functional groups present in the grown crystal. The NMR study confirms the presence of chemical environment of hydrogen in the title crystal. The thermogravimetric (TG), differential thermal analysis (DTA) and differential scanning calorimetry (DSC) traces reveals the thermal stability of the compound. The second harmonic generation (SHG) of the crystal was confirmed by Kurtz Perry powder technique. The theoretical studies such as first-order hyperpolarizability (β), molecular orbitals, electronic excitation and electrostatic potential (ESP) were performed using Gaussian 03W software at HF/6-31G (d) level.