Partial Least Squares Prediction of the Hyperpolarizabilities of Aniline Octamer Derivatives

Authors: Costa, M.B. da S.; Machado, A.E. de A.; Neto, B. Barros

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 267-276(10)

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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.

Keywords: PARTIAL LEAST SQUARES; BETA AND GAMMA HYPERPOLARIZABILITIES; AM1/CPHF METHODOLOGY

Document Type: Research article

Affiliations: 1: Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50670-901 Recife Pernambuco, Brazil

Publication date: 2007-11-01