Molecular vibrational investigation [FT-IR, FT-Raman, UV-Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations.

In the present research work, the FT-IR, FT-Raman spectra of the Bis(thiourea) Nickel chloride (BTNC) were recorded and analyzed. The observed fundamental frequencies in finger print and functional group regions were assigned according to their uniqueness region. The computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The present organo-metallic compound was made up of covalent and coordination covalent bonds. The modified vibrational pattern of the complex molecule associated with ligand group was analyzed. Furthermore, the (13)C NMR and (1)H NMR spectral data were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP/6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A investigation on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

Growth, spectral, optical and thermal characterization of new metallorganic crystal--bisthiourea nickel chloride.

The novel nonlinear optical single crystal of bisthiourea nickel chloride (BTNC) was grown successfully by slow evaporation technique using water as solvent. The lattice parameters of the grown crystal have been determined by X-ray diffraction studies. Vibrational spectra were recorded to determine the symmetries of molecular vibrations. Presence of various functional groups of BTNC was identified through FTIR and Raman spectroscopic analyses. Optical absorbance spectrum recorded in the wavelength range of UV-vis-NIR revealed that this crystal has good optical transparency in the range 200-2000 nm. The second harmonic generation test of BTNC revealed the nonlinear nature of the crystal. The BTNC crystal was analyzed by differential thermal and thermo gravimetric analysis (DTA-TGA) to obtain its thermal stability.

FTIR, FT Raman and thermal studies of bisthiourea manganese chloride--an organo metallic crystal.

The organometallic crystal bisthiourea manganese chloride (BTMC) was grown by slow evaporation technique using water as solvent. The lattice parameters of the grown crystal have been determined by X-ray diffraction studies. Vibrational spectra were recorded to determine the symmetries of molecular vibrations. The observed Raman and infrared bands were also assigned and discussed. The optical transmission spectral study revealed the transmitting ability of the crystal in the entire visible region. The TGA/DTA analysis explains the thermal stability of the investigated crystal.

Growth, characterization, vibrational spectroscopic and thermal studies of a new metallorganic non-linear optical crystal-Bisthiourea cadmium bromide.

Single crystals of bisthiourea cadmium bromide (BTCB), a new metallorganic material crystallizing in orthorhombic system were grown from slow evaporation solution growth. The grown crystals were characterized by X-ray diffraction, FTIR and FT-Raman spectral studies. The crystals were also subjected to TGA/DTA analysis and second harmonic generation test. The transmission characteristics of the crystal was also studied.

Crystal growth and vibrational spectroscopic studies of the semiorganic non-linear optical crystal--bisthiourea magnesium sulphate.

The semiorganic non-linear optical crystal bisthiourea magnesium sulphate (BTMS) was grown by slow evaporation technique using water as solvent. Vibrational spectra were recorded to determine the symmetries of molecular vibrations. The observed Raman and infrared bands were also assigned and discussed. The optical transmission spectral study was carried out to test the transmitting ability of the crystal in the visible range. The second harmonic generation test of BTMS revealed the non-linear nature of the crystal. The TGA/DTA curve was also recorded for the experimental crystal.