Quantum mechanical studies of CH3OF decomposition pathways

被引：1

作者：

Drougas, E

Kosmas, AM ^{[1
]}

Peyerimhoff, SD

机构：

[1] Univ Ioannina, Dept Chem, Chem Phys Lab, GR-45110 Ioannina, Greece

[2] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 679卷 / 03期

关键词：

methyl hypofluorite; decomposition pathways;

D O I：

10.1016/j.theochem.2004.04.022

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 most important decomposition channels of methyl hypofluorite are studied using high level quantum mechanical techniques. The calculated critical energy barriers show that the O-F bond scission and the two-center 1,2 HF elimination are the main decomposition pathways in analogy with the similar CH3OCl and CH3OBr systems. The principal decomposition products, H2CO + HF, are shown to be formed through two possible competing pathways, the synchronous single-step HF elimination and a two-step mechanism via the O-F bond breaking channel. (C) 2004 Elsevier B.V. All rights reserved.

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收藏

页码：229 / 233

页数：5

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