Thermal decomposition of iso-propanol: First-principles prediction of total and product-branching rate constants

B. H. Bui; R. S. Zhu; Ming-Chang Lin

doi:10.1063/1.1522718

Thermal decomposition of iso-propanol: First-principles prediction of total and product-branching rate constants

B. H. Bui, R. S. Zhu, Ming-Chang Lin

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摘要

The kinetics and mechanisms for the thermal decomposition of iso-C₃H₇OH were investigated by high-level molecular orbital (G2M) and variational RRKM calculations over a wide range of reaction conditions. As such, different types of H₂- and CH₄-molecular elimination processes were found, but they were unimportant throughout the temperature range investigated. The computed result for the formation of CH₃+CH₃C(H)OH accounts well for said experimental results.

原文	English
頁（從 - 到）	11188-11195
頁數	8
期刊	Journal of Chemical Physics
卷	117
發行號	24
DOIs	https://doi.org/10.1063/1.1522718
出版狀態	Published - 22 12月 2002

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abstract = "The kinetics and mechanisms for the thermal decomposition of iso-C3H7OH were investigated by high-level molecular orbital (G2M) and variational RRKM calculations over a wide range of reaction conditions. As such, different types of H2- and CH4-molecular elimination processes were found, but they were unimportant throughout the temperature range investigated. The computed result for the formation of CH3+CH3C(H)OH accounts well for said experimental results.",

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AB - The kinetics and mechanisms for the thermal decomposition of iso-C3H7OH were investigated by high-level molecular orbital (G2M) and variational RRKM calculations over a wide range of reaction conditions. As such, different types of H2- and CH4-molecular elimination processes were found, but they were unimportant throughout the temperature range investigated. The computed result for the formation of CH3+CH3C(H)OH accounts well for said experimental results.

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Thermal decomposition of iso-propanol: First-principles prediction of total and product-branching rate constants

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