Opto-Electronics and Nonlinear Optical Properties of Isoindoline-1,3-Dione-Fullerene20-Isoindoline-1,3-Dione Using Density Functional Theory

Abstract

Linear and nonlinear properties of isoindoline-1,3-dione-fullerene-isoindoline-1,3-dione with the five phases were studied. The geometries of the isoindoline-1,3-dione-fullerene-isoindoline-1,3-dione combination were attained using density functional theory DFT/B3LYP/6-31G+(d,p). The calculated properties are static polarizability, anisotropy of polarizability and first static hyperpolarizability at equilibrium geometry. In this article, the theoretical design of NLO molecules is discussed. The results show that there is a good electronic transfer within this molecule, and have a reasonably good propensity for nonlinear optical activity.