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Publication Citation: An Ab initio-Based Screening Tool for the Atmospheric Lifetimes of Halon Replacements

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Author(s): Robert E. Huie; F Louis; Carlos A. Gonzalez; Michael J. Kurylo III;
Title: An Ab initio-Based Screening Tool for the Atmospheric Lifetimes of Halon Replacements
Published: May 01, 2000
Abstract: The abstraction of hydrogen atoms by hydroxyl radicals is the determining factor in the tropospheric lifetimes of most saturated organic compounds, including halogenated species containing one or more C-H bonds. The kinetics of these reactions has attracted considerable attention from experimentalists and theoreticians. Ab initio studies on the kinetics of these reactions have been limited, however, and no theoretical study has been published for predicting the kinetic parameters of the reactions involving bromine-containing halomethanes. This is undoubtedly due to the computational difficulties in treating a large electronic system such as associated with bromine. This results in a particularly acute problem for the assessment of the environmental suitability of candidate replacement halons. Thus, we have set about developing a computational tool that will allow the prediction of the reactivity of potential replacements towards the hydroxyl radical.
Conference: Halon Options Technical Working Conference
Proceedings: Halon Options Technical Working Conference | | | HOTWC Publications
Dates: May 2-4, 2000
Keywords: ab initio;computational chemistry;fire suppression;halon;rate constant
Research Areas: