Enhanced molecular first hyperpolarizability in s-triazine derivatives: Combined experimental and computational studies

Molecular first hyperpolarizabilities (nonlinear optical responses) of selected s-triazine based heteroaromatic molecules are determined using experimental methods. A large enhancement in nonlinear optical response, in spite of a relatively weak donor–acceptor system, is observed. We have carried out a detailed analysis using computational chemistry techniques to account for this behavior.