Enhanced morphology of l-histidinium 4-methylbenzene sulfonate via recrystallization and study on its physio-chemical properties

Abstract

Single crystal of a potential non-linear optical material, l-histidinium 4-methylbenzene sulfonate (LHMS), with dimensions 55 × 10 × 13 mm3 was persuasively grown by slow evaporation solution growth technique. The titular compound proficiently crystallizes in orthorhombic crystal system with non-centrosymmetric space group, P212121. Theoretical DFT estimations were carried out to calculate the bond lengths and bond angles of the grown crystal. Theoretical calculation was made for obtaining frontier energy gaps in contemplation of understanding the charge deportation occurring in the molecule. Orbital that bonds naturally provides an expedient basis for the analysis of charge deportation in the molecular system. The UV–Vis–NIR spectrum was recorded to study the optical transparency of the grown crystal and it is found that the grown crystal is transparent in the entire visible region with the lower cutoff wavelength at 230 nm. Thermal behavior of the crystal was scrutinized using thermogravimetric analysis (TG) and differential thermal analysis (DTA). Vickers microhardness test was carried out along three different planes to evaluate the anisotropic mechanical behavior of the grown crystal and it is found that the title material belongs to hard material category.