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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… Click to show full abstract
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.
Keywords:
atom tunneling;
heavy atom;
bius bond;
bond shifting;
shifting annulene
Journal Title: Organic letters
Year Published: 2019
Link to full text (if available)
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Journal Title: Organic letters
Year Published: 2019
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!