Studies on non-linear optical property of β polymorph of 5-nitrofurazone- a promising optical material: Experimental and quantum computational approach

An organic compound of beta-5-nitrofurazone (NFZ) has been successfully grown by slow evaporation technique. Single crystal X-ray diffraction studies were performed for confirming the formation of NFZ compound. The nonlinear optical property of the title compound was verified and confirmed using UV-Vis-NIR spectrum, Kurtz-Perry powder technique and Z-Scan studies. The optical limiting threshold value reveals the promising optical limiting character of NFZ material for laser assisted operations. Besides, Quantum chemistry analysis was carried out using DFT/B3LYP method with 6-31++ G*d(p) functional basis set employing Gaussian 09 W software package, to strictly confirm the non-linear optical behaviour of NFZ molecule.