title: Correlation between the out-of-plane components of magnetizability and central magnetic shielding in unsaturated cyclic molecules.
abstract: A simple classical model of magnetic-field induced π-electron flow is discussed, showing that the contribution to the σ(∥) out-of-plane component of the virtual magnetic shielding provided by π-ring currents, at points P along the C(n) axis of cyclic planar unsaturated hydrocarbons C(n)H(n) with D(nh) symmetry, in the presence of a magnetic field B(ext) at right angles to the σ(h) plane, is, with good approximation, connected with the π-electron contribution to the out-of-plane component of the magnetizability, ξ(∥). The relationship is σ(∥)(h) = -(μ(0)/2π)(s(2) + h(2))(-3/2)ξ(∥), where s is the distance of a C nucleus from the center of the carbon ring, and h is the distance of P from σ(h). The ring current susceptibility, that is, the strength of the π currents, expressed in nA/T (nano ampère per tesla) within the SI system of units, is given by ∂I/∂B(ext) = -ξ(∥)/(πs(2)), which can be used as a reliable virtual measure of magnetotropicity and relative π-electron mobility in isoelectronic systems. Criteria for the practicality of the proposed ring current model are discussed.
authors.affiliation: Dipartimento di Chimica dell'Università degli Studi di Modena, Modena, Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Pelloni
authors.forename: Paolo
authors.initials: P
authors.lastname: Lazzeretti
mesh_terms: D006844:Hydrocarbons, Cyclic / Q000737:chemistry*; D008280:Magnetics; D008958:Models, Molecular
chemical_list: D006844:Hydrocarbons, Cyclic