ABSTRACT
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 (ß), molecular orbitals, electronic excitation and electrostatic potential (ESP) were performed using Gaussian 03W software at HF/6-31G (d) level.
Subject(s)
Aniline Compounds/chemistry , Models, Molecular , Picrates/chemistry , Absorption , Calorimetry, Differential Scanning , Computer Simulation , Crystallization , Electrons , Magnetic Resonance Spectroscopy , Molecular Conformation , Solubility , Spectrophotometry, Ultraviolet , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Static Electricity , Thermogravimetry , X-Ray DiffractionABSTRACT
Single crystals of anilinium hydrogen sulfate (C(6)H(8)N(+)·HSO(4)(-), AHS) have been grown by slow evaporation solution growth technique using water as a solvent. Powder X-ray diffraction (XRD) study has been carried out to determine the lattice parameters. Fourier transform infrared (FT-IR) and FT-Raman studies confirm the presence of various functional groups present in the grown crystal. The absorption spectrum of the titled crystal shows that the lower cut off wavelength lies at around 300 nm. The thermal analysis (TG/DTA and DSC) and Polarized light thermomicroscopy (PLTM) were carried out to find the thermal stability, melting point and phase transition of the title crystal. The second-order nonlinear optical (NLO) property of the grown crystal has been confirmed by Kurtz-Perry powder technique. First static hyperpolarizability and molecular orbital calculations were carried out using Gaussian 03W program based on B3LYP/3-21G basis set.
