Calculated Magnetic Properties of a Recently Synthesized Corannulene–Dibenzobistetracene Hybrid

Abstract

Comparison is made between two calculated magnetic properties of a recently synthesized 24-ring corannulene−dibenzobistetracene hybrid (Corannulene−DBT): nuclear independent chemical shifts published by Xu et al. and Huckel−London−Pople−McWeeny (HLPM) ring currents and bond currents that are presented here. There is agreement in 18 of the 24 rings in Corannulene−DBT. This is seen as further evidence that the HLPM approach has a surprising ability to reproduce complex patterns of current in large polycyclic hydrocarbons.