{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Somani A"],"funding":["European Research Council","Deutsche Forschungsgemeinschaft"],"pagination":["e70325"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12903192"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["47(5)"],"pubmed_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"],"journal":["Journal of computational chemistry"],"pubmed_title":["Cyclacene Stability: The Interplay of Strain, Aromaticity and Force Coupling."],"pmcid":["PMC12903192"],"funding_grant_id":["101071420","INST 40/575-1 FUGG","101071420-TACY-ERC-2022-SYG","101071420‐TACY‐ERC‐2022‐SYG","INST 40/575‐1 FUGG"],"pubmed_authors":["Gupta D","Bettinger HF","Somani A","Grunenberg J"],"additional_accession":[]},"is_claimable":false,"name":"Cyclacene Stability: The Interplay of Strain, Aromaticity and Force Coupling.","description":"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","dates":{"release":"2026-01-01T00:00:00Z","publication":"2026 Feb","modification":"2026-07-15T17:26:07.07Z","creation":"2026-07-07T03:08:29.817Z"},"accession":"S-EPMC12903192","cross_references":{"pubmed":["41685661"],"doi":["10.1002/jcc.70325"]}}