title: Counter-rotating spin-polarised ring currents in odd-electron carbocycles.
abstract: We propose a molecular-orbital model to explain how majority and minority spins in odd-π-electron carbocycles sustain counter-rotating magnetic-field-induced ring currents. The model is based on the ipsocentric approach to magnetic response, in which ring currents are dominated by frontier-orbital contributions obeying angular-momentum selection rules. Coupled unrestricted Hartree-Fock ab initio calculations of the ring-current responses for singly charged benzene and planarised cyclo-octatetraene ions confirm the predictions of the qualitative model, and are consistent with correlated MP2 spin-polarised current calculations.
authors.affiliation: School of Chemistry, University of Melbourne, Melbourne, VIC 3010, Australia. asoncini@unimelb.edu.au
authors.forename: Alessandro
authors.initials: A
authors.lastname: Soncini
authors.forename: Patrick W
authors.initials: PW
authors.lastname: Fowler