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Author(s):   Nicolaescu, A.R.; Wiest, O.; Kamat, P.V.
Title:   Mechanistic pathways of the hydroxyl radical reactions of quinoline. 2. Computational analysis of hydroxyl radical attack at C atoms
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   2829 - 2835
Year:   2005
Reference type:   Journal article
Squib:   2005NIC/WIE2829-2835

Reaction:   Quinoline + ·OH → Products
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   All geometry optimizations, harmonic vibrational frequencies, and zero-point energy calculations were performed with the B3LYP method with 6-31G* and 6-31+G* basis sets. The reaction path was followed along the intrinsic reaction coordinate (IRC) from the transition structures to the reactant complexes to confirm their identity.

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