Experimental and theoretical investigation of novel organic L-Glutaminium Benzenesulfonate single crystal - DFT and experimental approach.

An organic nonlinear optical crystal of l-Glutaminium Benzenesulfonate (LGBS) crystal was grown by slow evaporation method. Crystallization parameters and structural analysis of LGBS crystal were notified by Single crystal XRD technique and the theoretical structural parameters were also identified and compared using DFT. The grown LGBS crystal crystallizes in monoclinic crystal system with the non-centrosymmetric space group P21. The presence of chemical bonding and functional groups were examined using FTIR and FT Raman spectra and their theoretical assignments were calculated. The lower cutoff wavelength was determined for grown LGBS crystal by UV-visible spectroscopy and it confirms that grown LGBS crystal has wide transmittance in the visible region. The emission region for the grown LGBS crystal was analysed by fluorescence spectrum. The global reactive descriptors and the intermolecular charge transfer interactions were also interpreted. The liberation of organic molecule and melting temperature of LGBS crystal were elucidated by thermo gravimetric analysis (TG) and DSC. The Kurtz and Perry powder technique confirms the formed LGBS crystal exhibits the second harmonic generation (SHG) and its outputs were compared with standard KDP.

Crystal growth, morphology, spectrographic characterization and thermal properties of Glycine Barium Bromo Chloride crystals.

Glycine Barium Bromo Chloride material was purified by repeated recrystallization. Single crystal was grown by the slow evaporation solution technique (SEST). The presence of functional groups in the grown crystals was confirmed by Fourier transform infrared spectrum analysis. Thermal properties of the crystals were investigated using thermogravimetric (TG) and differential thermal analyses (DTA). The dielectric studies were carried out to identify the phase transition temperature and the dielectric constant was found. The transparency of crystal was tested using UV-visible spectra. Single crystal X-ray diffraction study has been carried out to find the crystal system and unit cell parameters.

Bis(µ-l-arginine-κ(3) N (2),O:O')bis-(l-arginine-κ(2) N (2),O)tetra-µ-chlorido-tetra-chlorido-tetra-copper(II).

The title compound, [Cu4Cl8(C6H14N4O2)4], contains four mol-ecules in the asymmetric unit. In the mol-ecular structure, each of the four Cu(2+) ions binds to three Cl atoms, one N atom and one O atom, resulting in distorted square-pyramidal coordination environments. The molecular structure is stabilized by weak C-H⋯O and N-H⋯Cl hydrogen bonds. The crystal structure exhibit weak inter-molecular N-H⋯O, C-H⋯O and N-H⋯Cl inter-actions, generating a three-dimensional network.

catena-Poly[[bis-(nitrato-κ(2) O,O')barium]-bis-(µ-l-histidine-κ(3) O,O':O].

In the polymeric title compound, [Ba(NO3)2(C6H9N3O2)2] n , the Ba(II) atom is located on a crystallographic twofold axis and is coordinated by ten O atoms. Six are derived from two zwitterionic l-histidine mol-ecules that simultaneously chelate one Ba(II) atom and bridge to another. The remaining four O atoms are derived from two chelating nitrates. The mol-ecules assemble to form a chain along [010]. In the crystal, chains are linked via N-H⋯O and N-H⋯N hydrogen bonds, generating a three-dimensional network.