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Author(s):   Bravo-Perez, G.; Alvarez-Idaboy, J.R.; Jimenez, A.G.; Cruz-Torres, A.
Title:   Quantum chemical and conventional TST calculations of rate constants for the OH plus alkane reaction
Journal:   Chem. Phys.
Volume:   310
Page(s):   213 - 223
Year:   2005
Reference type:   Journal article
Squib:   2005BRA/ALV213-223

Reaction:   n-C4H10 + ·OH → C4H9 (mixture of 2-C4H9 and 1-C4H9) + H2O
Reaction order:   2
Temperature:   250 - 380 K
Rate expression:   9.74x10-12 [cm3/molecule s] e-4435 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   1) The rate coefficent is the result of BHandHLYP/6-311G(d,p) calculations. The paper also lists rate coeffients computed at the MP2/6-311G(d,p) level. The title reactions was modeled using ab initio MP2 and a hybrid density functional method (BHandHLYP) methods, and the 6-311G(d,p) basis set. Single-point calculations at the CCSD(T) level were carried out at the optimized geometries. Hindered Internal Rotation partition functions calculations were explicitly carried out and included in the total partition functions. The explicit participation of the tunnel effect was taken into account.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
250 1.15E-12
275 1.40E-12
300 1.65E-12
325 1.89E-12
350 2.12E-12
375 2.35E-12
380 2.39E-12