|
Z. Naturforsch. 2012,
67b, 1127 – 1131
doi:10.5560/ZNB.2012-0189
Prediction of a Cyclic Helical Oligoacetylene Showing Anapolar Ring Currents in the Magnetic Field
Paris-Lodron Universität Salzburg, Fachbereich für Materialwissenschaften und Physik, Hellbrunnerstr. 34, A-5020 Salzburg, Austria
Reprint requests to Dr. Raphael J. F. Berger. Fax: +43-662-8044-622. E-mail:
raphael.berger@sbg.ac.at
Received July 16, 2012 / published online November 12, 2012
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.
Key words: Anapole, [144]-Annulene, Computational Chemistry, Molecular Ring Current, Hydrocarbon
Supporting Material: