Designing Ring-Current Patterns: [10,5]-Coronene, a Circulene with Inverted Rim and Hub Currents

Abstract

In an axial magnetic field, coronene, corannulene and kekulene support disjoint paratropic-hub and diatropic-rim ring currents. Bond-order and orbital arguments suggest [10,5]-coronene, C30H10, comprising 10 fused pentagons around a central decagon, as a system that should support an inverted diatropic-hub/paratropic-rim pattern of induced currents. The proposal is verified by ipsocentric ab initio mapping of currents, reproduced with the economical pseudo-pi method, thus validating a powerful toolkit for design of (induced) molecular magnets.