Experimental and theoretical characterization of semiorganic nonlinear optical material l-leucine hydrobromide

Semiorganic nonlinear optical material l-leucine hydrobromide (LEHBr) has been synthesized and single crystals were grown by solvent evaporation method at a constant temperature of 35 °C. CHN test, FTIR and XRD analysis were performed for identification of the material. Thermal and mechanical stability of the grown crystal were investigated by DTA-TGA analysis and microhardness measurement respectively. Suitability of LEHBr for NLO application was studied by optical transmission study and second harmonic generation (SHG) efficiency measurement. SHG efficiency was found to be 4 times of KDP. First hyperpolarizability, dipole moment and polarizability of LEHBr were calculated at the framework of Hartree–Fock (HF) with 6-311G(d) basis set. First order hyperpolarizability was found to be 3.233 × 10−33 esu which is 4.9 times of urea.

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► Optically transparent crystals of LEUBr were grown by solution growth method.
► Transmission spectrum of LEUBr was studied.
► Optical band gap of LEUBr is calculated and found to be 5.12 eV.
► Hardness of LEUBr decrease with increase of load following ISE method.
► Hyperpolarizability of LEUBr was calculated by computational method.