A mechanism for production of singlet oxygen by acidification of hypochlorite

被引：5
|
作者：
Jacobsen, Jan [1 ]
Jensen, Svend J. Knak [1 ]
机构：
[1] Univ Aarhus, Dept Chem, DK-8000 Aarhus C, Denmark
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 449卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2007.10.056
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：
A mechanism for the production of singlet oxygen by acidification of hypochlorite in aqueous solution is proposed based on electron structure calculations. The mechanism involves two transition states and a peroxyhypochlorous acid intermediate. The calculations include six explicit water molecules to give some allowance for solvation of the produced electrolyte. The theoretical level is the density functional theory and the isodensity polarized continuum method. (c) 2007 Elsevier B.V. All rights reserved.
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页码：135 / 137
页数：3
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