The geometric structures of ten Schiff base derivatives were optimized with B3LYP/6-31G method, and the second-order nonlinear optical coefficients (β) were calculated by TDHF/6-31G. Six Schiff bases were synthesized by the condensation of aromatic amine and aromatic aldehyde through solid phase reaction at normal temperature. Three powder samples show obvious second harmonic generation (SHG). The properties of these second order NLO materials was studied through microscopic and macroscopic aspects, the rel...
修改评论