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2006•Journal of Sichuan Normal UniversityRequires access

Quantum Chemistry Study on the Reaction of OH and CH_2 Radicals

XU Jian-hua

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Abstract

Density functional theory(DFT) B3LYP method was employed to study the mechanism of the reaction of CH_2 radical and OH radical at the 6-311++G(d,p) level.The geometries of reactants,intermediates,transition states and products were optimized.Intermediates and transition states were confirmed by the results of vibration analyses.The energies of stationary points along the pathways were also calculated at G3 levels.The study indicates that there are many reaction pathways in this reaction.The main reaction pathway is IM1→TS1→H_2CO+H,and the corresponding activation energy is 166.31 kJ/mol.

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What this paper is about

Density functional theory(DFT) B3LYP method was employed to study the mechanism of the reaction of CH_2 radical and OH radical at the 6-311++G(d,p) level.The geometries of reactants,intermediates,transition states and products were optimized.Intermediates and transition states were confirmed by the results of vibration analyses.The energies of stationary points along the pathways were also calculated at G3 levels.The study indicates that there are many reaction pathways in this reaction.The main reaction pathway is IM1→TS1→H_2CO+H,and the corresponding activation energy is 166.31 kJ/mol.

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Available abstract

Density functional theory(DFT) B3LYP method was employed to study the mechanism of the reaction of CH_2 radical and OH radical at the 6-311++G(d,p) level.The geometries of reactants,intermediates,transition states and products were optimized.Intermediates and transition states were confirmed by the results of vibration analyses.The energies of stationary points along the pathways were also calculated at G3 levels.The study indicates that there are many reaction pathways in this reaction.The main reaction pathway is IM1→TS1→H_2CO+H,and the corresponding activation energy is 166.31 kJ/mol.

Key concepts: Radical, Chemistry, Transition state, Density functional theory, Reaction mechanism, Quantum chemistry, Computational chemistry, Reaction intermediate

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