Growth, structural, thermal, mechanical, optical and third order nonlinear optical studies of 3-hydroxy 2-nitropyridine single crystal

Abstract

A Novel pyridine derivative 3-hydroxy 2-nitropyridine (3H2NP) was crystallized using slow evaporation solution growth technique (SEST). Single crystal XRD analysis was carried out to elucidate the structure of this organic material. 3H2NP was crystallized in a monoclinic crystal system with centrosymmetric space group P21/c. The functional groups and its vibrational assignments were identified by FT-IR analysis. The UV spectrum specified that 3H2NP crystal had wide transparency in visible regions with lower cut off wavelength and optical band gap of 3.7 eV was obtained from Tauc's plot. The photoluminescence study confirmed the luminescence property and defect level present in the 3H2NP crystal. The mechanical hardness and the stability were evaluated by Vickers micro hardness test. The electronic properties, dielectric constant and dielectric loss of 3H2NP were recorded at room temperature for various frequencies. Thermogravimetric analysis confirmed the thermal stability of 3H2NP crystal and the melting point of the crystal was found to be 144 °C. The third order nonlinear optical properties of 3H2NP have been investigated by employing Z-scan technique. The title compound was computed using quantum mechanical calculations and the first order hyper polarizability value of 3H2NP was found to be 4.9 times that of the urea which settles NLO activity. The calculated HOMO and LUMO energies showed that charge transfer occurred within the molecule.