L-Ornithine Monohydrochloride (LOMHCL) single crystals were grown by slow evaporation method and investigated with the help of B3LYP density functional theory with 6–31 G (d, p) basis set. The grown crystal was subjected to structural analysis. X-ray powder diffraction analysis indicates that LOMHCL crystallizes in monoclinic system (space group P1211) and the calculated lattice constants are a = 9.9480Å, b = 7.9637Å, c = 4.9826 Å, α=γ=90°, β = 83.130°. Optical characterization was done by UV-Vis techniques. DFT calculations predicted first order hyperpolarizability of LOMHCL as 3.824×10−30 esu, which suggests that the title compound is an attractive material for nonlinear optical applications. HOMO and LUMO energies were calculated which reveal the transfer of charge within the molecule.
LOMHCL, UV-Vis, DFT, HOMO and LUMO
