Direct-Dynamics Approaches to Proton Tunneling Rate Constants. A Comparative Test for Molecular Inversions and an Application to 7-Azaindole Tautomerization
- 16 June 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 121 (26) , 6280-6289
- https://doi.org/10.1021/ja984338t
Abstract
No abstract availableKeywords
This publication has 54 references indexed in Scilit:
- Proton tunnelling in polyatomic molecules: A direct-dynamics instanton approachInternational Reviews in Physical Chemistry, 1999
- Enzyme Catalysis: Beyond Classical ParadigmsAccounts of Chemical Research, 1998
- Large Curvature Tunneling Effects Reveal Concerted Hydrogen Exchange Rates in Cyclic Hydrogen Fluoride Clusters Comparable to Carboxylic Acid DimersJournal of the American Chemical Society, 1998
- A comparison of two methods for direct tunneling dynamics: Hydrogen exchange in the glycolate anion as a test caseThe Journal of Chemical Physics, 1997
- Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensionsJournal of the American Chemical Society, 1993
- Keto-enol tautomerization of 2-(2'-hydroxyphenyl)benzoxazole and 2-(2'-hydroxy-4'-methylphenyl)benzoxazole in the triplet state: hydrogen tunneling and isotope effects. Transient absorption kineticsThe Journal of Physical Chemistry, 1991
- Intramolecular conversions over low barriers. VII. The aziridine inversion—Intrinsically non-RRKMThe Journal of Chemical Physics, 1986
- Transition State TheoryAnnual Review of Physical Chemistry, 1981
- Water participation in proton-transfer reactions of glycine and glycine methyl esterThe Journal of Physical Chemistry, 1976
- Inversion and tunneling in aziridine and aziridine-N-d. Gas-phase nuclear magnetic resonance band shape analysis and model calculations of the isotope effectJournal of the American Chemical Society, 1975