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

Department of Applied Chemistry

Research output: Contribution to journal › Article › peer-review

60 Scopus citations

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.

Original language	English
Pages (from-to)	11188-11195
Number of pages	8
Journal	Journal of Chemical Physics
Volume	117
Issue number	24
DOIs	https://doi.org/10.1063/1.1522718
State	Published - 22 Dec 2002

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

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.",

author = "Bui, \{B. H.\} and Zhu, \{R. S.\} and Ming-Chang Lin",

year = "2002",

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doi = "10.1063/1.1522718",

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journal = "Journal of Chemical Physics",

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publisher = "American Institute of Physics",

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T1 - Thermal decomposition of iso-propanol

T2 - First-principles prediction of total and product-branching rate constants

AU - Bui, B. H.

AU - Zhu, R. S.

AU - Lin, Ming-Chang

PY - 2002/12/22

Y1 - 2002/12/22

N2 - 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.

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.

UR - https://www.scopus.com/pages/publications/0037461518

U2 - 10.1063/1.1522718

DO - 10.1063/1.1522718

M3 - Article

AN - SCOPUS:0037461518

SN - 0021-9606

VL - 117

SP - 11188

EP - 11195

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

ER -

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

Abstract

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