Abinitio determination of the induced ring current in aromatic molecules

Abstract

The aromatic ring current shieldings (ARCS) approach is a new method to determine the strength of the induced ring current which is related to the molecular aromaticity. In the ARCS method, the strength of the induced aromatic ring current and the size of the current ring are obtained from nuclear magnetic shieldings calculated in discrete points along a line perpendicular to the molecular plane starting at the center of the molecule. The induced ring currents are used to determine the relative degree of aromaticity for benzene, furan, pyrrole, cyclohexane, cyclohexadiene, thiophen, p-benzoquinone, cyclopentadienide anion, cycloheptatrienyl cation, 1,4-dihydronaphthalene, and prophin.

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