Spin Preferences of Conjugated Polyradicals - the Disjoint Nbmo Analysis
The concept of disjoint nonbonding molecular orbitals (NBMOs) has been extended from its original application to biradicals to molecules with more than two NBMOs. It is shown how the disjointness of NBMOs in polyradicals can be related to their spin preferences. Ab initio molecular orbital calculations are reported which demonstrate the validity of the disjoint NBMO analysis.
- Journal
- Journal of the American Chemical Society
- Volume
- 114
- Issue
- 26
- Year
- 1992
- Start Page
- 10537
- ISBN/ISSN
- 1520-5126; 0002-7863
- DOI
- 10.1021/ja00052a057