Ab initio MO study on the solvent effect for hydrogen shift from hydrogen peroxide (H2O2) to water oxide (O-OH2)

被引：13

作者：

Okajima, T ^{[1
]}

机构：

[1] Saga Univ, Fac Culture & Educ, Dept Chem, Saga 8408502, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 572卷

关键词：

ab initio; molecular orbital; transition state structure; 1,2-hydrogen shift; hydrogen peroxide; water oxide;

D O I：

10.1016/S0166-1280(01)00551-6

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：

Ab initio molecular orbital calculation was performed to study hydrogen shift from hydrogen peroxide (H2O2, 1) to water oxide (O-OH2, 2) under the involvement of nH(2)O molecules (n = 0-3). Calculation suggests that there exists a concerted proton-relay mechanism ([1, k]-type hydrogen shift (k = 4,6,8) passing through a single transition structure, TS) having more reduced activation energy than that of direct hydrogen 1,2-shift. In proton-relay mechanism, hydrogen atom is successively delivered along hydrogen bonding H2O molecules. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：45 / 52

页数：8

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