Synthesis, growth, frontier molecular orbitals, fracture mechanics and nonlinear optical studies of i -serine methyl ester hydrochloride single crystal

摘要

Organic nonlinear optical crystal, l -serine methyl ester hydrochloride (SMEH) with dimensions of 14 × 14 × 8 mm_(3)was grown by the slow cooling technique. The cell parameters of grown crystal were confirmed by single crystal X-ray diffraction study and it belongs to the noncentrosymmetric space group of P2~(1). Optical transmittance study confirms the optical transparency window in the region between 319 and 900 nm. Density functional theory was carried out to analyse the frontier molecular orbitals of the grown crystal. The load dependent parameters of the grown crystal were studied by Vicker’s microhardness technique. The laser damage threshold value of SMEH crystal was measured to be 0.23 GW/cm_(2)using a 1064 nm Nd:YAG laser radiation. Optical homogeneity of the grown crystal was analysed by birefringence study using Nd:YAG laser. The relative second harmonic generation efficiency of SMEH crystal was found to be 0.92 times that of KDP.