Theoretical Investigations of Pi-Conjugated Polyradicals as Models for Organic Magnetic Materials
Abstract
Pi-conjugated polyradicals are of interest as potential superparamagnetic species with possible uses as organic magnetic information storage materials. Experimental results to date suggest that simple parity-based qualitative models are not entirely successful in making global predictions of ground state (GS) spin multiplicity for various connectivity classes of organic polyradicals. We show that a variety of experimentally known diradicals are well described by a semiempirical MO-CI model based on AM1, and that our semiempirical approach gives predictions in good accord with ab initio work where experiments are yet to be performed. The use of such predictive algorithms is described in making rational selection of model compounds for testing spin- magnetic interactions in organic systems. Keywords: Computational organic chemistry of polyradicals, Mechanisms of ferromagnetic coupling in organic polyradicals, Organic magnetic materials, Magnetic information storage materials.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 06, 1990
- Accession Number
- ADA223411
Entities
People
- Paul M Lahti
Organizations
- University of Massachusetts Amherst