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Kinetics of hydrogen-transfer isomerizations of butoxyl radicals
Abstract
Five isomerization reactions involving intramolecular hydrogen-transfer in butoxyl radicals have been studied using variational transition state theory with small curvature tunneling. A set of best estimates of barrier heights and reaction energies for these five reactions was obtained by using coupled cluster theory including single and double excitations with a quasiperturbative treatment of connected triple excitations and a basis set extrapolated to the complete basis set limit plus core-valence correlation contributions and scalar relativistic corrections. This work predicts high-pressure limiting rate constants of these five reactions over the temperature range 200-2500 K and clarifies the available experimental data from indirect measurements. This study shows the importance of performing rate calculations with proper accounting for tunneling and torsional anharmonicity. We also proposed two new models for use in fitting rate constants over wide ranges of temperature.
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Cites
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Cited by
Sarathy, S. M., Oßwald, P., Hansen, N., & Kohse-Höinghaus, K. (2014) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2014.04.003 · Cited by 911
A comprehensive chemical kinetic combustion model for the four butanol isomers
Sarathy, S. M., Vranckx, S., Yasunaga, K., Mehl, M., Oßwald, P., Metcalfe, W. K., Westbrook, C. K., Pitz, W. J., Kohse-Höinghaus, K., Fernandes, R. X., et al. (2012) · Combustion and Flame · doi:10.1016/j.combustflame.2011.12.017 · Cited by 552
Theoretical studies of atmospheric reaction mechanisms in the troposphere
Vereecken, L., & Francisco, J. S. (2012) · Chemical Society Reviews · doi:10.1039/c2cs35070j · Cited by 433
Perspective: Kohn-Sham density functional theory descending a staircase
Yu, H. S., Li, S. L., & Truhlar, D. G. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4963168 · Cited by 317
Self-citationChemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
Klippenstein, S. J., Pande, V. S., & Truhlar, D. G. (2014) · Journal of the American Chemical Society · doi:10.1021/ja408723a · Cited by 263
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Metadata
- Authors
- Zheng, J., & Truhlar, D. G.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2010
- Volume
- 12
- Issue
- 28
- Pages
- 7782
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2099625498
- Cited by
- 183
- References
- 1
- FWCI
- 10.51
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zheng, J., & Truhlar, D. G. (2010). Kinetics of hydrogen-transfer isomerizations of butoxyl radicals. Physical Chemistry Chemical Physics. https://doi.org/10.1039/b927504e
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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