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2006•Journal of Southwest China Normal UniversityRequires access

Theoretical Study on Reaction Between O(~3P) and CH_3I

HU Wu-hong

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Abstract

The reaction between O(3P) and CH3I has been studied by means of the density functional theory (DFT) methods. The geometries for the reactants, products, intermediates and transition states had been completely optimized at B3LYP/6-311+ +G(d, p)(LANL2DZdp for I) computational levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calcula--tions. The calculation results make clear that the main reaction channel is Re-2TS-P2(CH2I+OH) and the main product is CH2I+OH.

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What this paper is about

The reaction between O(3P) and CH3I has been studied by means of the density functional theory (DFT) methods. The geometries for the reactants, products, intermediates and transition states had been completely optimized at B3LYP/6-311+ +G(d, p)(LANL2DZdp for I) computational levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calcula--tions. The calculation results make clear that the main reaction channel is Re-2TS-P2(CH2I+OH) and the main product is CH2I+OH.

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Available abstract

The reaction between O(3P) and CH3I has been studied by means of the density functional theory (DFT) methods. The geometries for the reactants, products, intermediates and transition states had been completely optimized at B3LYP/6-311+ +G(d, p)(LANL2DZdp for I) computational levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calcula--tions. The calculation results make clear that the main reaction channel is Re-2TS-P2(CH2I+OH) and the main product is CH2I+OH.

Key concepts: Density functional theory, Transition state, Reaction coordinate, Product (mathematics), Transition state theory, Chemistry, Computational chemistry, Physical chemistry

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