TY - JOUR ID - TI - Bis (thiourea) strontium chloride as promising NLO material:An experimental and theoretical study AU - N.R. Rajagopalana,b, P. Krishnamoorthyc,*, K. Jayamoorthya, Muthu Austeria PY - 2016 VL - 2 IS - 4 SP - 219 EP - 225 JO - Karbala International Journal of Modern Science مجلة كربلاء العالمية للعلوم الحديثة SN - 2405609X 24056103 AB - Single crystals of pure bis (thiourea) strontium chloride (BTSC) have been grown from aqueous solution by slow evaporationmethod. The results from single crystal X-ray diffraction studies indicated the orthorhombic structure and Pna21space group of thecrystals. 77% transmittance measured by the Ultra violet transmittance studies and a band gap of 4.7 eV indicated the high opticaltransparency. From Kurtz and Perry powder method, the second Harmonic Generation (SHG) efficiency of the BTSC has beenfound to be 1.54 times as that of KDP and the phase matching nature of the crystal has been confirmed. Hyper polarizability studiesshowed that the synthesized BTSC crystal has higher polarisability and dipole values and hence can be used as potential NLOmaterial. The frontier orbital HOMO-LUMO gap has been determined to understand the chemical reactivity and kinetic stability ofthe title crystal. The values of various global chemical molecular reactivity descriptors like chemical hardness (h) and electro-philicity index (u) have been calculated. Natural bond orbital (NBO) analysis has been carried out to study the charge distributionand to understand various donoreacceptor interactions taking place in the BTSC crystal.

ER -