Crystal growth, structural characterization and theoretical investigation on 3,5-dinitrosalicylic acid monohydrate for nonlinear optical applications.

Organic crystal of 3,5-dinitrosalicylic acid monohydrate has been grown by slow evaporation method at room temperature, using water as solvent. Quantum chemical calculations of energies, geometric structure and vibrational analysis of the title compound are carried out by DFT method with 6-31+G (d,p) basis set. Both the experimental and theoretical spectra confirm the presence of functional groups. Electric dipole moment, polarizability and the first order hyperpolarizability values have been computed theoretically. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with the experimental results. The calculated HOMO-LUMO energies confirm the charge transfer within the molecule. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound are determined.

Spectroscopic and physicochemical studies on organic crystal of brucine hydrogen maleate pentahydrate.

Salt of brucine hydrogen maleate pentahydrate was synthesized and grown as a single crystal by slow evaporation solution growth technique. The cell parameters of the grown crystal were calculated from powder XRD. The presence of the functional groups and the nature of the vibrations were identified in vibrational studies. The decomposition character of the title material was studied by recording TGA/DTA. The way of promotion of electron from ground state to higher energy state was premeditated by recording UV-VIS-NIR spectrum also the mechanical behaviour was deliberated in hardness measurement.