Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

Prasenjit Seal; Ewa Papajak; Donald G. Truhlar

doi:10.1021/jz201546e

journal article Jan 10, 2012

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

Prasenjit Seal Ewa Papajak Donald G. Truhlar

The Journal of Physical Chemistry Letters Vol. 3 No. 2 pp. 264-271 · American Chemical Society (ACS)

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Published: Jan 10, 2012
Vol/Issue: 3(2)
Pages: 264-271

Authors

P

Prasenjit Seal

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

E

Ewa Papajak

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

D

Donald G. Truhlar

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

Cite This Article

Prasenjit Seal, Ewa Papajak, Donald G. Truhlar (2012). Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State. The Journal of Physical Chemistry Letters, 3(2), 264-271. https://doi.org/10.1021/jz201546e

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

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