Topological classification of cycloadditions occurring on-surface and in the solid-state.

ABSTRACT: The study of cycloaddition mechanisms is central to the fabrication of extended sp² carbon nanostructures such as graphene nanoribbons and spin chains. Reaction modeling in this context has focused mostly on putative, energetically preferred, exothermic products with limited consideration for symmetry allowed or forbidden mechanistic effects. To classify and optimize allowed reaction mechanisms, modern topological tools can be explored. Here, we introduce a scheme for classifying symmetry-forbidden reaction coordinates in Woodward-Hoffmann correlation diagrams. We show that topological classifiers grant access to the study of reaction pathways and correlation diagrams in the same footing, for the purpose of elucidating mechanisms and products of polycyclic aromatic azomethine yl

SUBMITTER: Li J 

PROVIDER: S-EPMC12675510 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature