Designing ring-current patterns: [10,5]-coronene, a circulene with inverted rim and hub currents.
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.
Monaco
Guglielmo
G
Dipartimento di Chimica, Università di Salerno, via A. Allende, 84081 Baronissi (SA), Italy.
Viglione
Rosario G
RG
Zanasi
Riccardo
R
Fowler
Patrick W
PW