In an axial magnetic field, coronene, corannulene and kekulene support disjoint paratropic-hub and diatropicrim 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-ð method, thus validating a powerful toolkit for design of (induced) molecular magnets.
Designing ring-current patterns: [10,5]-coronene, a circulene with inverted rim and hub currents
MONACO, Guglielmo;ZANASI, Riccardo;
2006-01-01
Abstract
In an axial magnetic field, coronene, corannulene and kekulene support disjoint paratropic-hub and diatropicrim 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-ð method, thus validating a powerful toolkit for design of (induced) molecular magnets.File in questo prodotto:
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