Prediction of a Cyclic Helical Oligoacetylene Showing Anapolar Ring Currents in the Magnetic Field
نویسنده
چکیده
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.
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تاریخ انتشار 2012