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Cited by 35Chemical Reaction MechanismsAdvanced Physical and Chemical Molecular InteractionsAdvanced Chemical Physics Studies

Plateau Reactions: Double Proton-Transfer Processes with Structureless Transition States

Schweiger, Stefan, Rauhut, Guntram·2003·The Journal of Physical Chemistry A
DOI 10.1021/jp0350060
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Abstract

The double proton-transfer reactions of the model base pair systems pyrazole−pyrazole and pyrazole−guanidine have been studied by computational methods up to the CCSD(T)/aug-cc-pVTZ level. In contrast to the synchronous proton transfer of the pyrazole dimer, the reaction profile of the second system shows a plateaulike transition region instead of a well-defined transition state characterized by one structure on the energy hypersurface. According to the computational results of this study, such plateau reactions with structureless transition regions behave differently in comparison to standard systems with gauss-shaped barriers. Energy partitioning schemes were used to analyze the unusual reaction profile, and one-dimensional tunneling effects were accounted for by a numerical approach. An empirical scheme has been derived to predict plateau reactions for double proton transfer systems.

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Crossref · 10.1021/jp0350060

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37 of 37 references verified0 citation errors · 0 not checkable

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  • Depending on the reaction pathway, if the two protons transfer simultaneously or not, the reduced mass of the system can tend to one or two proton masses.

    “Depending on the reaction pathway, if the two protons transfer simultaneously or not, the reduced mass of the system can tend to one or two proton masses 62 .”

    From An open quantum systems approach to proton tunnelling in DNA (2022) · cites this paper as [62]

  • Studies on other proton transfer reactions suggest that the reduced mass at the transition state is dependent on the proton transfer process and can fluctuate to a much heavier mass far from the transition state.

    “Studies on other proton transfer reactions suggest that the reduced mass at the transition state is dependent on the proton transfer process and can fluctuate to a much heavier mass far from the transition state 62 .”

    From An open quantum systems approach to proton tunnelling in DNA (2022) · cites this paper as [62]

Cites

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Research works printed but not linked: 3

  1. Werner P. J., 2002, with contributions from R. D. Amos
  2. Frisch M. J., 1998, Gaussian 98, revision A.1
  3. Truhlar D. G., 1995, The Reaction Path in Chemistry, 256

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Related

Authors
Schweiger, S., & Rauhut, G.
Affiliations
University of Stuttgart (DE)
ORCID
Rauhut, Guntram
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2003-10-18
Volume
107
Issue
45
Pages
9668-9678
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp0350060
OpenAlex
W2089334239
Semantic Scholar
bb4da4da01e2eacfb63702a33a2533e073ca8714
Cited by
35
References
37
Citations by year
2024: 1 · 2022: 2 · 2016: 1 · 2014: 1 · 2013: 2 · 2012: 1
FWCI
4.47
Type
journal article
Language
en
Open access
closed
Locations
The Journal of Physical Chemistry A (publishedVersion)
Topics
  • Physical Sciences › Chemistry › Organic Chemistry › Chemical Reaction Mechanisms
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords
double proton transfer, potential energy surface, energy allocation, tunneling

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