Cyclacene Stability: The Interplay of Strain, Aromaticity and Force Coupling.

ABSTRACT: The energy of cyclacenes arises from a subtle interplay between structural strain and aromatic stabilization. To disentangle these effects, we employ strain-corrected heats of hydrogenation as a direct thermodynamic probe, supported by thermally-assisted-occupation density functional theory that is capable of capturing strong static correlation. Previous analyses of magnetic properties demonstrated a pronounced even-odd pattern: cyclacenes with an even number of fused rings fulfill magnetic criteria of aromaticity, whereas odd-membered analogs do not according to diamagnetic susceptibility exaltation, nucleus-independent chemical shifts, and anisotropy of induced current density (ACID). Our results demonstrate, however, that this predicted aromaticity does not translate into discernible th

SUBMITTER: Somani A 

PROVIDER: S-EPMC12903192 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature