Title: From localized to delocalized annulenes: how ring strain enhances delocalization in higher annulenes
Authors: Kiran, B ×
Nguyen, Minh Tho #
Issue Date: 2001
Series Title: Chemical Physics Letters vol:349 issue:3-4 pages:307-312
Conference: date:Catholic Univ Louvain, Dept Chem, B-3000 Louvain, Belgium
Abstract: Strategies to stabilize delocalized structures in higher annulenes have been explored using density functional calculations at the B3LYP/6-31G(d) level. Symmetrically placed methylene bridges in [30]- and [42]annulenes favor delocalized structures (D-6h) over localized (D-3h) ones whereas [54]- and [66]annulenes still prefer localized structures after modification. Aromatic stabilization energy in delocalized structures reaches a constant value of 1.5 kcal/mol per pi -electron pair from [54]annulene. Strain is higher in smaller annulenes (D-6h) and decreases as the annulenes become larger. Localized annulenes (D-3h) exhibit much smaller ring strain energy, which steeply falls down for higher annulenes. (C) 2001 Elsevier Science B.V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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