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2007•Journal of Hefei University of TechnologyRequires access

Quantum chemical study on the cycloaddition reaction of difluorocarbene and benzene

Weirong Wu

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Abstract

The mechanism of cycloaddition reaction between singlet difluorocarbene and benzene is investigated by using the ab initio molecular orbital(MO) theory of the restricted Hartree-Fock method.The HF/3-21G* method is used to calculate the geometrical parameters,vibrational frequencies and energy of the involved stationary points on the potential energy surface.The results show that this reaction proceeds via two steps.Firstly,the two reactants form a compound(CM),which is an exotheromal reaction of 6.35 kJ/mol with no energy barrier.Secondly,the compound(CM) isomerizes to a product(P) via a transition state(TS),in which the energy barrier is 199.90 kJ/mol.

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What this paper is about

The mechanism of cycloaddition reaction between singlet difluorocarbene and benzene is investigated by using the ab initio molecular orbital(MO) theory of the restricted Hartree-Fock method.The HF/3-21G* method is used to calculate the geometrical parameters,vibrational frequencies and energy of the involved stationary points on the potential energy surface.The results show that this reaction proceeds via two steps.Firstly,the two reactants form a compound(CM),which is an exotheromal reaction of 6.35 kJ/mol with no energy barrier.Secondly,the compound(CM) isomerizes to a product(P) via a transition state(TS),in which the energy barrier is 199.90 kJ/mol.

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Available abstract

The mechanism of cycloaddition reaction between singlet difluorocarbene and benzene is investigated by using the ab initio molecular orbital(MO) theory of the restricted Hartree-Fock method.The HF/3-21G* method is used to calculate the geometrical parameters,vibrational frequencies and energy of the involved stationary points on the potential energy surface.The results show that this reaction proceeds via two steps.Firstly,the two reactants form a compound(CM),which is an exotheromal reaction of 6.35 kJ/mol with no energy barrier.Secondly,the compound(CM) isomerizes to a product(P) via a transition state(TS),in which the energy barrier is 199.90 kJ/mol.

Key concepts: Difluorocarbene, Cycloaddition, Singlet state, Ab initio, Potential energy surface, Computational chemistry, Benzene, Reaction mechanism

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