Spectroscopic, chemical reactivity, molecular docking investigation and QSAR analyses of (2E)­1­(3­bromo­2­thienyl)­3­(2,5­dimethoxyphenyl)prop­2­en­1­one.

Chalcone derivative of (2E)­1­(3­bromo­2­thienyl)­3­(2,5­dimethoxyphenyl) prop­2­en­1­one (BTD) molecule has been deliberated for spectroscopic properties experimentally and theoretically. The title compound was characterized by FT-IR, FT-Raman and UV-Vis analyses. The structural activity and vibrational wavenumbers were calculated by a DFT method. The Natural Bond Orbital (NBO) analysis which reveals the hyper conjugative interactions of the present molecule has been performed. Meanwhile, the Chemical reactivity of Condensed Fukui function, MEP and HOMO-LUMO energies of the molecule were also analyzed. Furthermore, Multiwfn 3.3.9 program has been utilized to study MEP and the electron excitation analysis. Docking studies which play a significant role in determining the endothelial nitric oxide synthase inhibition activity of the present compound have also been carried out to predict the binding energy and inhibition constant of the title compound. In addition, drug resemblance parameters have also considered by QSAR study in which the comparison of chemical parameters of chalcone drugs of title molecule has been done.

Crystal structure of l-tryptophan-fumaric acid-water (1/1/1).

In the title compound, C11H12N2O2·C4H4O4·H2O, the l-tryp-to-phan mol-ecule crystallized as a zwitterion, together with a neutral fumaric acid mol-ecule and a water solvent mol-ecule. In the crystal, the three components are linked by a series of N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds, forming slabs lying parallel to (001). The slabs are connected by O-H⋯O hydrogen bonds, involving inversion-related fumaric acid groups, leading to the formation of a three-dimensional structure.

Crystal growth, structural, optical, dielectric and thermal studies of an amino acid based organic NLO material: L-phenylalanine L-phenylalaninium malonate.

Good transparent single crystals of L-phenylalanine L-phenylalaninium malonate (LPPMA) have been grown successfully by slow evaporation technique from aqueous solution. Single crystal X-ray diffractometer was utilized to measure unit cell parameter and to confirm the crystal structure. The chemical structure of compound was established by FT-NMR technique. The vibrational modes of the molecules of elucidated from FTIR spectra. Its optical behaviour has been examined by UV-vis spectral analysis, which shows the absence of absorbance in the visible region. Thermal properties of the LPPMA crystal were carried out by thermo gravimetric analysis (TGA) and differential thermal analysis (DTA) techniques, which indicate that the material does not decompose before melting. The melting point of grown crystal was observed as 180°C by melting point apparatus. The NLO property was confirmed by the powder technique of Kurtz and Perry. The dielectric behaviour of the sample was also studied for the first time.

Growth, structural, vibrational, optical, laser and dielectric aspects of L-alanine alaninium nitrate single crystal.

Bulk single crystals of l-alanine alaninium nitrate [abbreviated as LAAN], an intriguing material for frequency conversion has been grown from its aqueous solution by both slow solvent evaporation and by slow cooling techniques. The optimized pH value to grow good quality LAAN single crystal was found to be 2.5. The grown crystals were subjected to single crystal X-ray diffraction studies to determine the unit cell dimensions and morphology. Vibrational frequencies of the grown crystals by Fourier transform infrared spectroscopic technique were investigated. Also, the presence of hydrogen and carbon atoms in the grown sample was confirmed using proton and carbon NMR analyses. The dielectric constant and dielectric loss measurements of the as grown crystal at different temperatures and frequencies of the applied field are measured and reported. LAAN has good optical transmission in the entire visible region with cutoff wavelength within the UV region confirms its suitability for device fabrications. The existence of second harmonic generation signals was observed using Nd:YAG laser with fundamental wavelength of 1064 nm. Its Laser Damage Threshold (LDT) was measured and also tested by using a Q-switched Nd:YAG laser and the value of LDT of LAAN is 17.76GW/cm2 respectively, is found to be better than certain organic and semiorganic materials.