Kinetic and product distribution analysis of the reaction of atomic hydrogen with vinyl chloride

Document Type

Article

Publication Date

1-1-1992

Abstract

An elementary reaction mechanism has been developed to model the experimentally observed loss of vinyl chloride by reaction with atomic hydrogen, as well as the observed products. At the low-pressure, room temperature experimental conditions, the conSUmption of C2H3Cl by reaction with H occurs primarily by nonipso attack by H on the =CH2 group to form (CH3C·HCl)≠. This energized complex then undergoes an H shift to form (C·H2CH2Cl)≠,which decomposes to form Cl + CH2=CH2. Collisional stabilization of the original adduct is also important. Abstraction of Cl by H is negligible at these conditions. Our mechanism is based on quantum Rice-Ramsperger-Kasse (QRRK) analyse of the reactions of the energized adducts from the separately considered ipso and nonipso additions. We also utilized transition-state theory of the isomerization reactions, evaluated with literature rate constants and barriers. We extend the QRRK calculations to higher pressures and temperatures for use by the modeling community. A mechanistic pathway is presented to explain the formation of the various reaction products observed. © 1992 American Chemical Society.

Identifier

0000154019 (Scopus)

Publication Title

Journal of Physical Chemistry

External Full Text Location

https://doi.org/10.1021/j100185a021

ISSN

00223654

First Page

2494

Last Page

2501

Issue

6

Volume

96

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