Computational Modeling of Pi-Conjugated Polyradicals (Preprint)
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 30, 1989
- Accession Number
- ADA210573
Entities
People
- Andrew S Ichimura
- Paul M Lahti
Organizations
- University of Massachusetts Amherst