Calculated Magnetic Properties of a Recently Synthesized Corannulene-Dibenzobistetracene Hybrid

J Org Chem. 2021 Dec 3;86(23):17404-17408. doi: 10.1021/acs.joc.1c01836. Epub 2021 Nov 4.

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 Hückel-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.

MeSH terms

  • Magnetic Phenomena
  • Physical Phenomena
  • Polycyclic Aromatic Hydrocarbons*

Substances

  • Polycyclic Aromatic Hydrocarbons
  • corannulene