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2007•Journal of Wenzhou UniversityRequires access

Quantum Chemical Study on the Cycloaddition Reaction of Dichlorocarbene and Benzene

Weirong Wu

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Abstract

The mechanism of cycloaddition reaction between singlet dichlorocarbene and benzene has been investigated by using ab initio MO theory of the restricted Hartree-Fock with HF/3-21G* method.The geometrical parameters,vibrational frequencies and energies have been calculated for the involved stationary points on the potential energy surface.The results show that this reaction proceeds via two steps:(I) Two reactant first form a compound(CM),which is a free energy barrier exotheromal reaction of 5.70 kJ.mol-1.(II) The Compound(CM) isomerizes to a product(P) via a transition state(TS),in which the energy barrier is 78.93 kJ.mol-1.

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What this paper is about

The mechanism of cycloaddition reaction between singlet dichlorocarbene and benzene has been investigated by using ab initio MO theory of the restricted Hartree-Fock with HF/3-21G* method.The geometrical parameters,vibrational frequencies and energies have been calculated for the involved stationary points on the potential energy surface.The results show that this reaction proceeds via two steps:(I) Two reactant first form a compound(CM),which is a free energy barrier exotheromal reaction of 5.70 kJ.mol-1.(II) The Compound(CM) isomerizes to a product(P) via a transition state(TS),in which the energy barrier is 78.93 kJ.mol-1.

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Available abstract

The mechanism of cycloaddition reaction between singlet dichlorocarbene and benzene has been investigated by using ab initio MO theory of the restricted Hartree-Fock with HF/3-21G* method.The geometrical parameters,vibrational frequencies and energies have been calculated for the involved stationary points on the potential energy surface.The results show that this reaction proceeds via two steps:(I) Two reactant first form a compound(CM),which is a free energy barrier exotheromal reaction of 5.70 kJ.mol-1.(II) The Compound(CM) isomerizes to a product(P) via a transition state(TS),in which the energy barrier is 78.93 kJ.mol-1.

Key concepts: Dichlorocarbene, Cycloaddition, Singlet state, Ab initio, Potential energy surface, Benzene, Computational chemistry, Chemistry

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