Spectral, optical, thermal, dielectric, micro hardness analysis and computational calculations of a novel crystal, 2-amino-3-methylpyridinium 2, 4-dinitrobenzoate

Abstract

By adapting slow evaporation technique novel single crystals of 2-Amino-3- Methylpyridinium 2, 4-Dinitrobenzoate (AMPD) were synthesized. The grown crystal was subjected to Single crystal X‒Ray Diffraction technique to explicate the crystal structure. The spectral analyses were carried out to identify the vibrational modes of various functional groups. To explore the optical transparency of the synthesized crystal UV‒Visible study has been performed and its cut-off wavelength was found to be 209 nm. By Kurtz‒Perry powder technique, the assessment of second harmonic generation efficiency of the crystal has been calculated. Using TG/DTA analysis, the thermal behavior of the crystal was studied. The mechanical strength of the crystal was examined by Vicker′s micro hardness test and the work hardening coefficient was 3.59, affirming that the grown crystal belongs to soft material category. Optimized structural geometry, vibrational wavenumbers, frontier molecular orbitals energy, chemical reactivity indices and density of states were also computed using DFT method. Nonlinear optical property of the molecule was explored by the first‒order hyperpolarizability calculation. These experimental and theoretical studies reveal that the molecules can be suitable to use in optoelectronic devices.