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2004•Journal of Chongqing Polytechnic CollegeRequires access

Theoretical Studies on the Mechanism of COS and O_2 Radicals Reaction

Bing Xie

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Abstract

By means of the density functional theory (DFT) methods, the reaction between O2 and COS has been studied. The geometries for the transition states and the products have been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G **computaional levels. The transition states have been verified by the vibrational analysis and the internals reaction coordinate calculations. Therefore, the results of this theoretical study indicate that the products of O2 reaction with COS are CO2 and SO.

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What this paper is about

By means of the density functional theory (DFT) methods, the reaction between O2 and COS has been studied. The geometries for the transition states and the products have been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G **computaional levels. The transition states have been verified by the vibrational analysis and the internals reaction coordinate calculations. Therefore, the results of this theoretical study indicate that the products of O2 reaction with COS are CO2 and SO.

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Available abstract

By means of the density functional theory (DFT) methods, the reaction between O2 and COS has been studied. The geometries for the transition states and the products have been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G **computaional levels. The transition states have been verified by the vibrational analysis and the internals reaction coordinate calculations. Therefore, the results of this theoretical study indicate that the products of O2 reaction with COS are CO2 and SO.

Key concepts: Transition state, Density functional theory, Radical, Reaction mechanism, Reaction coordinate, Computational chemistry, Chemistry, Mechanism (biology)

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