Article ID Journal Published Year Pages File Type
5394252 Computational and Theoretical Chemistry 2012 7 Pages PDF
Abstract
► Methodological theoretical study of the kinetics of the benzylperoxy radical isomerization. ► Kinetic parameters are calculated using ab initio molecular orbital methods. ► Rate constants are calculated from 600 to 2000 K and compared to the available literature data. ► The rate constants at 773 K calculated are in very good agreement with the literature counterpart.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
An extensive methodological theoretical study of the kinetics of the benzylperoxy radical isomerization
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