Accession Number:

ADA210573

Title:

Computational Modeling of Pi-Conjugated Polyradicals (Preprint)

Descriptive Note:

Technical rept. no. 6, 30 Sep 1988-30 May 1989

Corporate Author:

MASSACHUSETTS UNIV AMHERST DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1989-05-30

Pagination or Media Count:

15.0

Abstract:

Spin-spin coupling in a number of aryloxyl-based polyradicals is computationally investigated using the AM1 semiempirical molecular method with configuration interaction. The qualitative accuracy of ground spin state prediction by parity based models is confirmed by computational predictions, and experimental results to date for a variety of model diradical systems is in accord with computationally predicted ground state multiplicities. The method is of general utility in identifying polyradical systems of potential interest for synthesis a possible organic high-spin magnetic materials. Organic radicals and polyradicals Organic magnetic materials High-spin organic molecules Molecular orbital theory.

Subject Categories:

  • Organic Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE