Calculations Predict That Heavy-Atom Tunneling Dominates Möbius Bond Shifting in [12]- and [16]Annulene.
Org Lett
; 21(21): 8587-8591, 2019 Nov 01.
Article
em En
| MEDLINE
| ID: mdl-31613106
The contribution of heavy-atom tunneling to reactions of [12]- and [16]annulene was probed using small-curvature tunneling rate calculations. At the CCSD(T)/cc-pVDZ//M06-2X/cc-pVDZ level, tunneling is predicted to account for more than 50% of the rate for Möbius bond shifting and ca. 35% of the rate for electrocyclization in [12]annulene, and over 80% of the rate for Möbius bond shifting in [16]annulene, at temperatures at which these reactions have been observed experimentally.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Org Lett
Assunto da revista:
BIOQUIMICA
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Estados Unidos
País de publicação:
Estados Unidos