Exploring the influence of graphene on antiaromaticity of pentalene

Phys Chem Chem Phys. 2023 Oct 18;25(40):26986-26990. doi: 10.1039/d3cp02760k.

Abstract

Theoretical investigations on the influence of graphene fragments on the antiaromaticity of pentalene are conducted by employing multiple aromaticity descriptors based on magnetic, geometric and electronic criteria. NICS as a sole descriptor for analysing the antiaromaticity of pentalene on graphene fragments has to be carefully considered while looking through the other aromaticity indicators.