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.