Investigations on spectroscopic, dielectric and optical studies in 3-hydroxypyridinium 4-nitrobenzoate crystals

• DOI: 10.1016/j.molstruc.2017.02.040
• Publication Date: 2017-02-17T04:48:01Z
• Authors: J. Balaji; S. Prabu; D. Sajan; P. Srinivasan
• Keywords: Hyperpolarizability; Crystal (programming language); Thermogravimetric analysis; Dielectric loss

Abstract An organic crystal of 3-Hydroxypyridinium 4-nitrobenzoate (3HPNB) of size 3 × 9 × 3 mm 3 has been grown by the slow evaporation technique at room temperature. The cell parameters for the grown crystal were confirmed using X-ray diffraction method. FTIR, FTRaman and 1 H NMR spectral studies were carried out to confirm the functional groups present in 3HPNB. The theoretical factor group analysis of 3HPNB predicts the total number of the vibrational mode exhibited by the molecule. Thermogravimetric analysis reveals the melting point of 3HPNB. The observed UV cut-off wavelength 387 nm of the grown crystal confirms the suitability of this material for optical applications. The dielectric constant and dielectric loss of 3HPNB establishes the normal dielectric behaviour. The mechanical study for the sample was carried out. The first order hyperpolarizability and energies of HOMO-LUMO are also reported. Emission of green light and low value of second harmonic conversion efficiency of the sample of 3HPNB in Kurtz and Perry method reveals the suitability of the crystal for NLO applications.