A Quantum Chemical and Nonlinear Optical Investigation on L-Tryptophan Hydrochloride Single Crystals for Optoelectronic Device Applications

Abstract

In this study, a semi-organic crystal of L-tryptophan hydrochloride (LTHC) has been synthesized and quality crystals has been grown using a slow evaporation technique. Singe crystal XRD confirms the monoclinic system with space group P21. UV optical studies displays the transmittance in the entire visible region. The Mulliken charge distribution and MEP mapping show significant charge transfer due to nucleophilic and electrophilic moieties. The molecule's chemical reactivity was examined using HOMO-LUMO and MESP investigations. The crystal's nonlinear properties were studied using the Kurtz-Perry method. These findings suggest that LTHC crystals may have potential applications in the field of nonlinear optics.