Abstract

Nonlinear optical (NLO) properties of N-substituted p-nitroaniline molecules, N-[3-(naphthalene-1-yloxy)butyl]-4-nitroaniline (1), N-[3-(2,4,5-triazanaphthalene-1-yloxy)butyl]-4-nitro-aniline (2) and N-[3-(2,4,5,7-tetraazanaphthalene-1-yloxy)butyl]-4-nitroaniline (3) have been calculated theoretically. The theoretical calculations were performed with three different hybrid density functional theories (DFT) i.e. BPV86, B3LYP and M-06 with 6-31++G (d,p) basis set. These molecular systems exhibit large first static hyperpolarizabilities. The optical response of these molecular systems is compared with that of p-nitroaniline, which is an excellent NLO dye. The result shows that, naphthalene or azanaphthalene derivatives of p-nitroaniline, exhibit large hyperpolarizability than p-nitroaniline and hence can be recommended for photovoltaic device fabrication.

Keywords

NLO, Hyperpolarizability, BPV86, B3LYP and M-06