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Title: Theoretical Study of OH Addition Reaction to Toluene
Journal: Chem. Phys. Lett.
Volume: 364
Page(s): 454 - 462
Year: 2002
Reference type: Journal article
Squib: 2002SUH/ZHA454-462
Reaction:
Toluene + ·OH → Products
Reaction order:
2
Temperature:
299
K
Rate expression:
1.0x10-11 [cm3/molecule s]
Category: Theory
Data type:
Transition state theory
Comments:
CCSD(T)/6-31G(d)+CF//B3LYP/6-31G(d,p), where CF is MP2/6-311++G(d,p) - MP2/6-31G(d), classical TST, addition branching ratios - ortho 0.52, para 0.34, meta 0.11, ipso 0.03, individual addition rate coefficients, decomposition rate coefficients and resulting equilibrium constants are given, rate coefficient and branching ratios are in good agreement with experiment but branching ratio disagrees with another theoretical result
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