Chemical Physics Letters, Vol.318, No.1-3, 69-74, 2000
Correlation between hardness and activation energies for reactions of OH radical with halomethanes
The density functional theory based descriptor of reactivity, hardness, correlates well with the activation energies for a series of hydrogen atom abstraction reactions between the hydroxyl radical and halomethane compounds. A good correlation has also been observed for simple haloethane compounds.