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2002•Journal of Beijing University of Chemical TechnologyRequires access

Theories of the reaction CH_2(X~3B_1)+O_2→CH_2O+O(~3P)

Shun Li

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Abstract

The radical reaction CH 2(X 3B 1)+O 2→CH 2O+O was investigated by MP2/6 311G ** ab inito SCF MO method and energy gradient technology. All the geometric structures of reactants, products, transition states and intermediates were optimized. Specific reaction mechanism was studied by IRC method. It was found that this reaction proceeds via intermediates and is divided into three steps. The results of the theoretical research support the mechanism of the reaction proposed by the experimental scientists.

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What this paper is about

The radical reaction CH 2(X 3B 1)+O 2→CH 2O+O was investigated by MP2/6 311G ** ab inito SCF MO method and energy gradient technology. All the geometric structures of reactants, products, transition states and intermediates were optimized. Specific reaction mechanism was studied by IRC method. It was found that this reaction proceeds via intermediates and is divided into three steps. The results of the theoretical research support the mechanism of the reaction proposed by the experimental scientists.

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Available abstract

The radical reaction CH 2(X 3B 1)+O 2→CH 2O+O was investigated by MP2/6 311G ** ab inito SCF MO method and energy gradient technology. All the geometric structures of reactants, products, transition states and intermediates were optimized. Specific reaction mechanism was studied by IRC method. It was found that this reaction proceeds via intermediates and is divided into three steps. The results of the theoretical research support the mechanism of the reaction proposed by the experimental scientists.

Key concepts: Reaction mechanism, Transition state, Mechanism (biology), Chemistry, Computational chemistry, Reaction conditions, Physical chemistry, Catalysis

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