An organic hexamine p-nitrophenol crystal: Growth, optical, electrical, mechanical and density functional theoretical studies for nonlinear optical applications

Abstract

Organic nonlinear optical hexamine p-nitrophenol (HMPN) crystal of dimension 19 × 15 × 9 mm3 was grownup by slow evaporation technique at uniform temperature. Unit cell dimensions are identified through XRD analysis. Both theoretical and experimental researches are briefly presented in order to draw a conclusion on UV spectroscopic, electronic, and nonlinear optic-response features of HMPN. Optical absorption and transmittance of HMPN are investigated through UV–vis–NIR spectroscopy. The powder second harmonic generation (SHG) efficiency of HMPN is 4.57 times greater to standard KDP. The first hyperpolarizability for SHG of HMPN molecule was evaluated on optimized geometry with B3LYP 6–311++G (d, p). Dielectric constant, impedance, ac conductivity and electric modulus as function of frequency at various temperatures were studied. Mechanical properties were studied by Vickers micro hardness test. Molecular electrostatic potential (MEP) technique is used for identifying electrophilic and nucleophilic sites.