Dissociation reactions between elimination and bond scission mechanisms

消除和断键机制之间的解离反应

• 批准号: 318726688
• 负责人: Professor Dr. Jürgen Troe
• 金额: --
• 依托单位: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/318726688?language=en
• 关键词: Dissociation; reactions; between; elimination; bond

Dissociation processes may proceed on a variety of pathways, through elimination of groups of atoms with rigid activated complexesat lower energies or through bond scissions with loose activated complexes at higher energies. At low pressures and low temperatures the elimination pathway may dominate while at high pressures and high temperatures the bond scission pathway takes over. Transitions between the two pathways have not been documented so far. The present project intends to search for such transitions in a series of dissociations of fluorohydrocarbons (C2HxF6-x, x = 1-4). The results will be analysed by a new version of the theory of unimolecular multichannel processes.

解离过程可以通过各种途径进行，通过在较低能量下消除具有刚性活化络合物的原子团，或者通过在较高能量下通过与松散活化络合物的键断裂来进行。在低压和低温下，消除途径可能占主导地位，而在高压和高温下，键断裂途径占据主导地位。到目前为止，这两条路径之间的过渡还没有记录在案。本项目打算在一系列氟代烃(C2HxF6-x，x=1-4)的解离中寻找这种转变。结果将用单分子多通道过程理论的新版本进行分析。

项目成果

Experimental and modelling study of the multichannel thermal dissociations of CH3F and CH2F.

CH3F和CH2F多通道热解离的实验和建模研究

• DOI: 10.1039/c7cp07098e
• 发表时间: 2018
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: C. J. Cobos;G. Knight;L. Sölter;E. Tellbach;J. Troe
• 通讯作者: J. Troe

Simplified Analysis and Representation of Multichannel Thermal Unimolecular Reactions.

多通道热单分子反应的简化分析和表示

• DOI: 10.1021/acs.jpca.8b11656
• 发表时间: 2019
• 期刊: The journal of physical chemistry. A
• 作者: J. Troe

Shock wave and modelling study of the dissociation pathways of (C2F5)3N.

(C2F5)3N解离途径的冲击波和模型研究

• DOI: 10.1039/c9cp01142k
• 发表时间: 2019
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: C. J. Cobos;K. Hintzer;L. Sölter;E. Tellbach;A. Thaler;J. Troe
• 通讯作者: J. Troe

Shock wave studies of the pyrolysis of fluorocarbon oxygenates. I. The thermal dissociation of C3F6O and CF3COF.

• DOI: 10.1039/c6cp06816b
• 发表时间: 2017-01
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: C. Cobos;K. Hintzer;L. Sölter;E. Tellbach;A. Thaler;J. Troe

Simplified Representation of Multichannel Thermal Unimolecular Reactions. II. Refined Parametrization of Formaldehyde Dissociation

多通道热单分子反应的简化表示 II 甲醛解离的精细参数化

• DOI: 10.1515/zpch-2019-1580
• 发表时间: 2020
• 期刊: Zeitschrift für Physikalische Chemie
• 作者: A. I. Maergoiz;J. Troe;V. G. Ushakov
• 通讯作者: V. G. Ushakov