1.
Phys Chem Chem Phys
; 25(40): 26986-26990, 2023 Oct 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37812393
RESUMO
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.