Partial Least Squares Prediction of the Hyperpolarizabilities of Aniline Octamer Derivatives

Abstract

Partial least squares (PLS) predictions for the first and second static hyperpolarizabilities (β and γ) of aniline octamer derivatives were calculated from AM1 values of the Homo-Lumo energy gap, the ground state dipole moment, the ionization potential, and the number of π-electrons. The calculations were performed for oligomers of the neutral forms of polyaniline (leucoemeraldine, emeraldine and pernigraniline) having donor (D) and/or acceptor (A) groups incorporated into their structure. The PLS estimated values are in good agreement with the β and γ values calculated at the AM1/CPHF level.