Thermal decomposition of tetramethyl orthosilicate in the gas phase. An experimental and theoretical study of the initiation process

J. C.S. Chu*, R. Soller, Ming-Chang Lin, C. F. Melius

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17 引文 斯高帕斯(Scopus)

摘要

The thermal decomposition of Si(OCH3)4 (TMOS) has been studied by FTIR at temperatures between 858 and 968 K. Additional experiments were performed by using toluene as a radical scavenger. The species monitored included TMOS, CH2), CH4, and CO. According to these measurements, the first-order global rate constants for the disappearance of TMOS without and with toluene can be given by kg = 1.4 × 1016 exp(-81 200/RT) s-1 and kg = 2.0 × 1014 exp(-74 500/RT) s-1, respectively. The noticeable difference between the two sets of Arrhenius parameters suggests that, in the absence of the inhibitor, the reactant was consumed to a significant extent by radical attacks at higher temperatures. The experimental data were kinetically modeled with the aid of a quantum-chemical calculation using the BAC-MP4 method. The results of the kinetic modeling, using the mechanism constructed on the basis of the quantum-chemical data and the known C/H/O chemistry, identified two rate-controlling reactions. In addition to these new kinetic data, the heats of formation of many relevant SiOxCyHz species computed with the BAC-MP4 method are presented herein.

原文English
頁(從 - 到)663-672
頁數10
期刊Journal of physical chemistry
99
發行號2
DOIs
出版狀態Published - 1 一月 1995

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