Structural, optical, mechanical and dielectric property studies of adduct single crystal 2,4,6-trinitrobenzene-1,3-diol-2-methylimidazole: A spectroscopic and theoretical approach

Abstract

A novel single crystals of 2,4,6-trinitrobenzene-1,3-diol-2-methylimidazole were synthesized by slow solvent evaporation method. Single crystal X‒ray diffraction technique has been utilized to elucidate the crystal structure of the grown crystal. The vibrational modes of various functional groups were identified by the FT-IR spectral analysis. UV–Visible study was performed to analyze the optical transparency by identifying the cut‒off wavelength and it is found to be 210 nm of the crystal. Second harmonic generation efficiency of the crystal was evaluated by using Kurtz‒Perry powder technique. Thermal behavior of the crystal has been studied using TG/DTA analysis. Vicker's microhardness test was carried out to examine the mechanical strength of the crystal. The value of work hardening coefficient is 1.17 asserting 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. The Fukui function was also carried out to investigate the reactive nature of the TNDMI molecule. Nonlinear optical property of the molecule was explored by the first‒order hyperpolarizability calculation. These experimental and theoretical studies reveal that the molecule can be suitable to use in optoelectronic devices.