Correlation between hardness and activation energies for reactions of OH radical with halomethanes

被引：21

作者：

Chandra, AK

Uchimaru, T

Sugie, M

Sekiya, A

机构：

[1] Natl Inst Mat & Chem Res, Dept Phys Chem, Tsukuba, Ibaraki 3058565, Japan

[2] Res Inst Innovat Technol Earth, Tsukuba, Ibaraki 3058565, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 318卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(99)01450-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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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收藏

页码：69 / 74

页数：6

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