Theoretical analysis of intermolecular covalent pi-pi bonding and magnetic properties of phenalenyl and spiro-biphenalenyl radical pi-dimers |
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Authors: | Huang Jingsong Kertesz Miklos |
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Affiliation: | Department of Chemistry, Georgetown University, 37th and O Street, Washington, DC 20057-1227, USA. huangj3@ornl.gov |
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Abstract: | Singlet-triplet splittings DeltaEST and intermolecular covalent pi-pi bonding characteristics of the prototypical phenalenyl pi-dimer and eight spiro-biphenalenyl radical pi-dimer structures are analyzed with the aid of restricted and unrestricted density functional theory calculations and paramagnetic susceptibility data fitted using the Bleaney-Bowers dimer model and the Curie-Weiss model. Single determinant approximations for DeltaEST as a function of transfer integrals and on-site Coulomb repulsion energy are presented for the two-electron two-site pi-dimers of phenalenyls and the two-electron four-site pi-dimers of spiro-biphenalenyl radicals. Within the range of intermolecular separation of 3.12
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