Journal of Chemical Physics, Vol.119, No.16, 8417-8423, 2003
Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
In this work the static electric properties of azo-enaminones, with special emphasis to the vector component of the first hyperpolarizability beta(vec), are determined at the Hartree-Fock (HF) level with the electron correlation (EC) effects included through the second-order Moller-Plesset perturbation theory (MP2). The ab initio results, in accordance with previous semiempirical calculations, show that appropriate choices of substituents to be incorporated to the molecular structure can have a marked influence on the first hyperpolarizability. An initial study about the changes on the beta(vec) values of these compounds, as a result of the incorporation of different donor groups, indicates that this property increases as function of the donor group strength tending to a saturated value. A comparison between our HF and MP2 results, for all compounds studied here, show that the beta(vec) values are strongly affected by the effects of the electron correlation correction. (C) 2003 American Institute of Physics.