Calculations Predict That Heavy-Atom Tunneling Dominates Möbius Bond Shifting in [12]- and [16]Annulene.
Sign Up to like & getrecommendations! Published in 2019 at "Organic letters"
DOI: 10.1021/acs.orglett.9b03185
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… read more here.
Keywords: atom tunneling; heavy atom; bius bond; bond shifting ... See more keywords
Heavy-Atom Tunneling in Ring-Closure Reactions of Beryllium Ozonide Complexes.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.4c06137
Abstract: Quantum mechanical tunneling (QMT) has long been recognized as crucial for understanding chemical reaction mechanisms, particularly in reactions involving light atoms like hydrogen. However, recent findings have expanded this understanding to include heavy-atom tunneling reactions.… read more here.
Keywords: closure reactions; ring closure; atom tunneling; beryllium ozonide ... See more keywords