Electronic structures and second-order nonlinear optical properties of a series of functionalized Sc3N@Ih-C80 derivatives

► The electronic structure of fullerenes derivatives has been discussed. ► The nonlinear optical properties of fullerenes derivatives have been analyzed. ► The [5, 6]-benzyne monoadduct is more stable than the [6, 6]-benzyne monoadduct. ► TTF derivatives have large second-order nonlinear optical properties. ► The nature of excited state has been described by using TDDFT calculations.