Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study

In this paper, we theoretically investigate the linear and nonlinear optical activity of polymers based on poly(ortho-anisidine) and polyaniline using density functional theory. The PBE0 exchange correlation functional is used to predict their dipole moment, mean polarizability, polarizability anisotropy, and the static first hyperpolarizability. The polymers show high hyper–Rayleigh scattering first hyperpolarizability, which make them suitable for nonlinear optical devices. The relationship between the first hyperpolarizability and the energy gap is also taken into account. Graphical Abstract