Experimental and theoretical insights on the dimeric cation molecule L-alanine L-alaninium chloride for nonlinear optical applications

Abstract

Single crystal of L-alanine L-alaninium chloride was grown by the slow evaporation solution growth method from double distilled water as a solvent at room temperature. The crystal belongs to monoclinic system with P21 space group. The crystallinity of the material was confirmed through powder X-ray diffraction analysis. The optical excellency of the material was examined through UV–Vis–NIR studies. The melting point of the crystal is ascertained to be 202 °C and the SHG activity of the crystal was studied by Kurtz-Perry powder technique. Hirshfeld surface analysis predicts that H‧‧‧H and O‧‧‧H/H‧‧‧O interactions are predominated over the crystal packing. Theoretical studies such as geometry optimization, TD-DFT, frontier molecular orbital analysis and first-order hyperpolarizability calculations are accomplished by B3LYP (DFT) functional and 6-31G(d,p) as a basis set. The high values of melting point and first-order hyperpolarizability propose that the title crystal is a remarkable material for optoelectronic applications.