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

• Derivatives of salicylic acid are attractive due to their biological importance.
• In the grown crystal, there exists both intra-molecular and inter-molecular hydrogen bonding.
• Grown crystal has wider transparency in the region of visible and NIR.
• Relative SHG efficiency of DNSAM crystal is 3 times higher than that of the KDP crystal.

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 1H and 13C 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.

Figure optionsDownload as PowerPoint slide