First Order Hyper polarizability and Intramolecular Charge Transfer of N-Ethyl-N-(2-Hydroxyethyl)-4-(4-Nitrophenylazo) Aniline for Photonic Applications

Abstract

Abstract We report a computational methodology for estimating the first order hyperpolarizability ((3) of N-ethyl-N-(2-hydroxyethyl)-4-(4-nitrophenylazo) aniline, a nonlinear optical (NLO) chromophore being used as anazobenzene dye. The planar and non-planar structures of N-ethyl-N-(2-hydroxyethyl)-4-(4-nitrophenylazo) aniline were optimized by B3LYP/6-311++G (D,P) basis set using GAUSSIAN’09W program package. The dipole moment, static polarizability, first order hyperpolarizability were studied using HF/6-31G (D) basis set. The (3 value of the planar and non-planar structure of N-ethyl-N-(2-hydroxyethyl)-4-(4-nitrophenylazo) aniline is 196 and 124 times higher than that of urea standard, respectively, which qualify both of the novel molecular systems as highly efficient for second order NLO applications and adds evidence to the importance of derealization of ^-electrons in a system for effective second order NLO processes. Experiments were also performed using an Nd-YAG laser of pulses in the range of 5-10 nanoseconds with a tunable peak power of 4.7 W.