Synthesis, crystal growth, crystal investigation, optical, thermal, DFT and NLO studies of 2-methylanilinium- 4-methylbenzenesulfonate organic single crystal: Experimental and computational approach

Abstract

1:1 Molecular adducts of 2-methylanilinium-4-methylbenzene-1-sulfonate (2MA4MBS) were synthesized and grown as a single crystal by slow evaporation elucidation procedure using aqueous medium, where 2-methylaniline acts as an acceptor and 4-methylbenzene-1-sulfonic acid acts as donor. X-ray diffraction analysis reveals that 2MA4MBS, a member of monoclinic crystal arrangement with space group P21/n. The determined unit cell dimensions are a = 12.7112(12) Å, b = 6.9448(5) Å, c = 16.1278(15) Å, β = 106.734(6)° and volume = 1363.4(2)Å3. TGA and DTA were used to evaluate the thermal properties of 2MA4MBS, which revealed excellent thermal efficiency of the produced crystals up to 180 °C. UV–Vis-NIR absorption spectra was employed to describe the crystal's absorbance in the stretch of 200–800 nm, and absorbance band maximum was determined to be at 225 nm. DFT studies has been performed on the titular compound in order to obtain stable structure, vibrational wavenumbers, there is an inter and intramolecular charge shift within the compound. Single crystal's comparative SHG reliability was determined to be 1.7 times superior to the KDP standard. With conventional KDP, the laser damage threshold for the generated crystal is 0.86 GW/cm2.