DOI: 10.1063/1.1559480. Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions

Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions

10.1063/1.1559480

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Classical simulations of the reactions of HF and H2O with HOC+ have been carried out on interpolated ab initio potential energy surfaces. Rearrangement (X+HOC+→OCH++X), abstraction (X+HOC+→XH++OC), (X=HF or H2O), exchange (e.g., DY+HOC+→HY+DOC+), and exchange-rearrangement (e.g., DY+HOC+→OCD++YH) (Y=F or HO or DO) reactions are observed. However, the abstraction reaction is dominant for both the HF+HOC+ and H2O+HOC+ systems.

Bibliography

Collins, M. A., & Radom, L. (2003). Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions. The Journal of Chemical Physics, 118(14), 6222â6229.

Authors 2

Michael A. Collins (first)
Leo Radom (additional)

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Dates

Type	When
Created	22 years, 4 months ago (March 27, 2003, 6:16 p.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:33 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 4:40 a.m.)
Issued	22 years, 4 months ago (April 8, 2003)
Published	22 years, 4 months ago (April 8, 2003)
Published Print	22 years, 4 months ago (April 8, 2003)

Funders 0

None

BibTeX

@article{Collins_2003, title={Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1559480}, DOI={10.1063/1.1559480}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Collins, Michael A. and Radom, Leo}, year={2003}, month=apr, pages={6222–6229} }

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