화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.110, No.23, 7447-7452, 2006
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.