2-Methyl-4-Nitroaniline Derived Novel Organic NLO crystal: Experimental and Theoretical Analysis

Abstract

• A Novel organic nonlinear optical material was synthesized and reported for the first time. • The material possess better laser damage threshold compared to other well known organic materials • Experimental results were correlated with the theoretical calculations. • Maximum transmission of 87 % was observed from the material when UV rays allowed to fall on the material The present research is aimed to synthesis novel organic material 2-methyl-4-nitroaniline (MNA) derivative, dibenzyl-(2-methyl-4-nitro-phenyl)-amine (DMNPA) and grown by slow evaporation solution growth technique as a good quality single crystal. The single crystal X-ray diffraction analysis shows that DMNPA crystallizes in monoclinic crystal system which belongs to centrosymmetric space group C2/c . The grown DMNPA crystal has lower optical cut off at 443 nm. Thermal property of DMNPA shows that the material melts at 82°C and decomposes at 305°C. The material was with stand up to 1.8683 Gw/cm 2 when a laser beam of 1064 nm is allowed to fall on the material. The Z-scan study indicates that DMNPA possess positive nonlinear refractive index and there by existence of third-order nonlinearity χ (3) . Quantum chemical calculations were carried out for the isolated DMNPA molecule by density functional theory for gaining more insights.