Water mediated hydrogen abstraction mechanism in the radical reaction between HOSO and NO2

被引：12

作者：

Lesar, Antonija ^{[1
]}

Tusar, Simona ^{[1
,2
]}

机构：

[1] Jozef Stefan Inst, Dept Phys & Organ Chem, Jamova C 39, SI-1000 Ljubljana, Slovenia

[2] Univ Ljubljana, Fac Chem & Chem Technol, Vecna Pot 113, SI-1000 Ljubljana, Slovenia

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 651卷

关键词：

COUPLED-CLUSTER; OH PLUS; THERMOCHEMISTRY; COMPLEXES; ACID;

D O I：

10.1016/j.cplett.2016.03.049

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 effect of water molecules on the direct hydrogen abstraction from HOSO by NO2 was investigated for the first time. Stationary points were located at the B3LYP/6-311+G(2df,2pd) and CCSD/aug-cc-pVDZ levels of theory whereas energetics was further improved by CBS-QB3 and G4 composite methods. The fractions of hydrated radical complexes were estimated in order to assess atmospheric relevance of the title reaction. The energy barrier of the water mediated process becomes negligible. The formations of post-reactive complexes from pre-reactive complexes are energetically very favorable and the processes are spontaneous suggesting that they should be very feasible under atmospheric conditions. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：209 / 215

页数：7

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