Synthesis, structural analysis, spectroscopic characterization and second order hyperpolarizability of 2-amino-4-methylpyridiniium-4-hydroxybenzolate crystal

摘要

Organic nonlinear optical (NLO) single crystals of 2-amino-4-methylpyridinium-4-hydroxybenzolate (2A4MP4HB) were grown by slow solvent evaporation (SSE) method. The title compound belongs to centrosymmetric space group P2_(1/~C) in a monoclinic crystal system which was successfully studied by X-ray diffraction (XRD) study. Molecular geometry and vibration spectral (FTIR, RAMAN & NMR) analysis were carried out experimentally and theoretically by using density functional theory (DFT) at 6311++G(d,p) level of theory. Molecular geometry, HOMO-LUMO energy gap and molecular electrostatic potential (MEP) surface were derived by using DFT methods. The thermal characteristics of as-grown crystal were analyzed by using thermogravimetry (TG) and differential thermal analysis (DTA). The second order hyperpolariz-ability of 2A4MP4HB crystal was analyzed theoretically and the results are reported in this paper.