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Author(s):   Mora-Diez, N.; Alverez-Idaboy, J.R.; Boyd, R.J.
Title:   A Quantum Chemical and TST Study of the OH Hydrogen-Abstraction Reaction from Substituted Aldehydes: FCHO and ClCHO
Journal:   J. Phys. Chem. A
Volume:   105
Page(s):   9034 - 9039
Year:   2001
Reference type:   Journal article
Squib:   2001MOR/ALV9034-9039

Reaction:   HC(O)Cl + ·OH → Products
Reaction order:   2
Temperature:   298 K
Rate expression:   8.65x10-13 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Comments:   Geometries optimized at the MP2-(FC)/6-311++G(d,p) level and energies calculated at the CCSD(T)/6-311++G(d.p) level of theory. TST rate constants calculated for both a direct hydrogen abstraction pathway and for a complex mechanism, in which a fast equilibrium between the reactants and a reactant complex takes place, followed by a hydrogen abstraction to form a product complex. (Apparently, the transition state is the same in the two reactions, the major difference being the tunneling factor.) Tunneling factors were calculated assuming an unsymmetrical Eckart barrier.
The listed rate constant is for the complex mechanism. The direct mechanism leads to
k = 1.12 x 108L mol-1s-1.

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