Cookies Policy

This site uses cookies. By continuing to browse the site you are agreeing to our use of cookies.

I accept this policy

Find out more here

Partial Least Squares Prediction of the Hyperpolarizabilities of Aniline Octamer Derivatives

No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.

Brill’s MyBook program is exclusively available on BrillOnline Books and Journals. Students and scholars affiliated with an institution that has purchased a Brill E-Book on the BrillOnline platform automatically have access to the MyBook option for the title(s) acquired by the Library. Brill MyBook is a print-on-demand paperback copy which is sold at a favorably uniform low price.

Access this article

+ Tax (if applicable)
Add to Favorites
You must be logged in to use this functionality

image of Computing Letters

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.

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


Full text loading...


Data & Media loading...

Article metrics loading...



Can't access your account?
  • Tools

  • Add to Favorites
  • Printable version
  • Email this page
  • Subscribe to ToC alert
  • Get permissions
  • Recommend to your library

    You must fill out fields marked with: *

    Librarian details
    Your details
    Why are you recommending this title?
    Select reason:
    Computing Letters — Recommend this title to your library
  • Export citations
  • Key

  • Full access
  • Open Access
  • Partial/No accessInformation