Abstract

Single crystals of L-ornithine monohydrochloride (LOHCL) were successfully synthesized at ambient temperature using the slow evaporation technique and systematically investigated through complementary experimental and computational techniques to assess their relevance for nonlinear-optical and optoelectronic applications. Single-crystal and powder X-ray diffraction confirmed the formation of the known monoclinic LOHCL phase with good crystallinity. UV–visible spectroscopy revealed high transparency across the visible range with a lower absorption edge near 223 nm, indicating favourable optical transmission. Thermal analyses by TGA, DTA and DSC indicated that the material maintains thermal stability up to approximately 255 °C before undergoing a major transformation. FT-IR and FT-Raman spectra supported the ionic amino-acid hydrochloride structure and were consistent with the diffraction results. Photoluminescence measurements exhibited a blue emission band centred at 474 nm. Z-scan analysis established a positive nonlinear refractive index of 5.056 × 10⁻⁸ cm² W⁻¹ and a nonlinear absorption coefficient of 0.06 × 10⁻⁴ cm W⁻¹, confirming appreciable third-order nonlinear optical characteristics. DFT calculations using the B3LYP/6-311++G(d,p) level further clarified the electronic configuration, charge distribution, thermodynamic behaviour and intermolecular interactions. The calculated HOMO–LUMO energy gap was found to be 3.00 eV. The combined findings support LOHCL for advanced photonic, laser-based and frequency-conversion technology platforms.

Keywords

Nonlinear Optical Properties, Solution Growth, FT-Raman, L-Ornithine Monohydrochloride, DFT, Density Functional Theory, Z-Scan,

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References

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