Experimental and theoretical investigations of 4-hydroxy L-proline cadmium chloride nonlinear optical crystal.

The solution grown structure 4-hydroxy L-proline cadmium chloride (4HLPCC) single crystal has been done by means of X-ray diffraction method. The computational quantum mechanical modelling method was performed with B3LYP level and LanL2DZ basis set to determine optimized geometry, dipolar moment, linear polarizability, first order hyperpolarizability, atomic charges of various atoms, thermodynamic parameters, HOMO-LUMO energy gap and vibrational frequencies of 4HLPCC. The vibrational frequencies of 4HLPCC were observed experimentally through FTIR and FT-RAMAN analyses and compared with theoretical frequencies. The electric properties were detected by dielectric studies. The frequency doubling of the grown crystal was made with Kurtz-Perry powder technique.