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©NIST, 2013
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Author(s):   Bao, JL; Meana-Paneda, R; Truhlar, DG
Title:   Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy
Journal:   Chemical Science
Volume:   6
Page(s):   5866 - 5866
Year:   2015
Comments:   10.1039/c5sc01848j
Reference type:   Journal article
Squib:   2015BAO/MEA5866-5866

Associated entries:

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Rate expression: k(T) = A (T/298 K)ⁿ e^-Ea/RT
Rate expression units:
First order: s^-1
Second order: cm³/molecule s
Third order: cm⁶/molecule² s
R = 8.314472 J / mole K

Energy Units	J	Molecular Units	Molecule
Pressure Units	bar	Temperature Units	K
Base Volume Unit	cm	Reference Temperature	298.0
Evaluation Temperature	298.0

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Squib	Reaction	Temp [K]	k(298.00 K)	Order
2015BAO/MEA5866-5866	sec-C₄H₉OH + HO₂ → CH₃CH₂CH(OH)CH₂· + H₂O₂	200 - 2400	0.00E00	2
2015BAO/MEA5866-5866	sec-C₄H₉OH + HO₂ → CH₃CH(OH)CH₂CH₂· + H₂O₂	200 - 2400	0.00E00	2
2015BAO/MEA5866-5866	sec-C₄H₉OH + HO₂ → CH₃CH(·)CH(OH)CH₃ + H₂O₂	200 - 2400	0.00E00	2
2015BAO/MEA5866-5866	sec-C₄H₉OH + HO₂ → 2-C₄H₉O + H₂O₂	200 - 2400	0.00E00	2
2015BAO/MEA5866-5866	sec-C₄H₉OH + HO₂ → CH₃CH₂C(·)(OH)CH₃ + H₂O₂	200 - 2400	0.00E00	2
2015BAO/MEA5866-5866	sec-C₄H₉OH + HO₂ → Other Products + H₂O₂	200 - 2400	0.00E00	2

Search returned 6 records.