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Author(s):   Garzon, A.; Moral, M.; Notario, A.; Albaladejo, J.; Fernandez-Gomez, M.
Title:   Theoretical calculation of atmospheric reactions. The case of CH3-CHxOH(CH3)(1-x)-CHy(CH3)(3-y), (x=1,0; y=2,1) + Cl
Journal:   Chem. Phys.
Volume:   359
Page(s):   132 - 140
Year:   2009
Reference type:   Journal article
Squib:   2009GAR/MOR132-140

Reaction:   sec-C4H9OH + ·Cl → CH3CH2C(·)(OH)CH3 + HCl
Reaction order:   2
Temperature:   298 K
Rate expression:   1.57x10-9 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. Only the room temperature rate constant value is given.

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