MP2 static first hyperpolarizability of azo-enaminone isomers

The dipole moment, static linear polarizability and first hyperpolarizability of donor–acceptor azo-enaminone isomers have been calculated with both Hartree–Fock (HF) method and second-order Møller–Plesset perturbation theory (MP2), using the 6-31G and 6-31G+p basis sets. Two structural isomers of substituted azo-enaminones have been studied to point out the first hyperpolarizability geometry-dependencies associated to the type of isomerization. Our results show that the relative orientation of donor groups in chromophores has an important impact on the magnitude of the first hyperpolarizability.