The kinetics and mechanism for the unimolecular decomposition of acetophenone: Ab initio mo and VTST/RRKM calculations

S. P. Ju, H. T. Chen, Ming-Chang Lin, J. G. Chang, M. H. Weng

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The kinetics and mechanism for the unimolecular dissociation of acetophenone have been studied at the G2M (RCC, MP2) level of theory and rate constant prediction with statistical theory (VTST/RRKM) calculations. Seven reaction channels are considered in this study and the growing string method developed by Quapp [J. Chem. Phys. 122, 174106 (2005)] is used to obtain the potential energy surface (PES) for each channel. Four primary decomposition channels of acetophenone have been found to produce C6H5CO + CH3 without a barrier with the formation enthalpy of 80.62 kcal/mol, C6H5 + CH3COwithout a barrier with the formation enthalpy of 95.92 kcal/mol, C6H6 + CH2CO with a barrier of 82.01 kcal/mol and C6H4CO + CH4 with a barrier of 84.71 kcal/mol. Based on the PES, we carried out VTST and RRKM calculations to predict the rate constants for these processes.

Original languageEnglish
Title of host publicationFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"
PublisherCombustion Institute
Pages88-92
Number of pages5
ISBN (Electronic)9781604239454
StatePublished - 1 Jan 2007
EventFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion - Charlottesville, United States
Duration: 21 Oct 200724 Oct 2007

Publication series

NameFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"

Conference

ConferenceFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion
CountryUnited States
CityCharlottesville
Period21/10/0724/10/07

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    Ju, S. P., Chen, H. T., Lin, M-C., Chang, J. G., & Weng, M. H. (2007). The kinetics and mechanism for the unimolecular decomposition of acetophenone: Ab initio mo and VTST/RRKM calculations. In Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion" (pp. 88-92). (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"). Combustion Institute.