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©NIST, 2013
Accessibility information
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

Use the Plot checkboxes to select data for plotting. Plot selected data using the "Create Plot" button. Click the squib to see extra information about a particular rate constant. Additional help is available.

| |
Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   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.