Prediction of a cyclic helical oligoacetylene showing anapolar ring currents in the magnetic field

Abstract

The first representative of a possible new class of conjugated cyclic polyacetylenes is predicted using DFT calculations. These species have a helical secondary structure and a closed-shell electronic ground-state configuration. Molecular and spectroscopic properties are discussed, and a distinct anapolar ring current structure in a constant and homogeneous magnetic field, perpendicular to the main molecular plane is demonstrated. © 2012 Verlag der Zeitschrift für Naturforschung, Tübingen.