期刊
CHEMICAL PHYSICS LETTERS
卷 318, 期 1-3, 页码 69-74出版社
ELSEVIER
DOI: 10.1016/S0009-2614(99)01450-5
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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. (C) 2000 Elsevier Science B.V. All rights reserved.
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