The second-order nonlinear optical properties (NLO) of a set of copper phthalocyanines havebeen studied based on density functional theory calculations. Our calculations show thatthey possess high value NLO properties. The first hyperpolarizabilities can be enhanced byposition and number of donor-acceptor substituents along the phthalocyanine core.

This work identifies the structural and optical properties of species 4-amino-4'- nitrodiphenilsulfide such as: static dipole moment (ì), mean polarizability (á0), anisotropy of the polarizability (Äá) and the first hyperpolarizability average (â0). Data were obtained through the theory of the density functional, using B3LYP hybrid functional and feature 6- 31G basis.