Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins.

ABSTRACT: Despite the central role of aromaticity in the chemistry of expanded porphyrins, the evaluation of aromaticity remains difficult for these extended macrocycles. The presence of multiple conjugation pathways and different planar and nonplanar π-conjugation topologies makes the quantification of global and local aromaticity even more challenging. In neutral expanded porphyrins, the predominance of the aromatic conjugation pathway passing through the imine-type nitrogens and circumventing the amino NH groups is established. However, for charged macrocycles, the question about the main conjugation circuit remains open. Accordingly, different conjugation pathways in a set of neutral, anionic, and cationic expanded porphyrins were investigated by means of several aromaticity indices rooted in th

SUBMITTER: Casademont-Reig I 

PROVIDER: S-EPMC10099525 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature