Growth, Optical, Thermal, Antibacterial Activity and Computational Study of Highly Efficient Organic NLO Crystal: 2‐Amino‐1‐methyl‐4‐oxo‐4, 5‐dihydro‐1H‐imidazol‐3‐ium 4‐methyl‐benzene‐sulfonate

Abstract

AbstractA good organic single crystal of 2‐Amino‐1‐methyl‐4‐oxo‐4, 5‐di‐hydro‐1H‐imidazol‐3‐ium 4‐methyl‐benzene‐sulfonate (2ADPTS) is grown by slow evaporation technique, and the orthorhombic system with noncentrosymmetric space group (P212121) is corroborated by single‐crystal X‐ray diffraction analysis. The structural parameters of the 2ADPTS crystal are investigated and weighted up with the theoretical interpretation. The Hydrogen–Hydrogen interaction with (43.6%) in 2ADPTS promotes crystal structure packing stabilization. The presence of various functional groups and chemical composition of the 2ADPTS compound is identified by FTIR and FT‐Raman spectroscopy. The natural bond orbital evaluation interprets all the possible hydrogen bonding interactions and charge delocalizations in the crystal structure. Thermal analysis confirmed the thermal stability of the 2ADPTS crystal. The absorption spectrum of the 2ADPTS crystal is recorded using UV–Vis spectroscopy. The third‐order nonlinear property of the 2ADPTS crystal is confirmed by using the Z‐scan technique. The higher significant antibacterial activity of 2ADPTS is carried out by the standard Kirby‐Bauer test against four pathogenic bacteria commonly called the agar well diffusion process.