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2007•Journal of Southwest UniversityRequires access

Theoretical Study on Reaction of OH with C_2H_5Br by Density Functional Theory

XU Jian-hua

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Abstract

The reaction between C2H5Br and OH was studied by means of the density functional theory(DFT) methods.The geometrical configurations for the stagnation points on the potential energy surface(reactants,products,intermediates and transition states) were optimized at UB3LYP/6-31G*,UB3LYP/6-311+G(2df,2pd) and computational levels.All the transition states were verified by vibrational analysis and the internals reaction coordinate(IRC) calculations at the UB3LYP/6-31G* level.The relative single-point energies were further calculated at the UCCSD(T)/6-311+G(2d,2p) level.The results of this theoretical study indicate that the main products of OH reaction with C2H5Br are CH2CH2Br and H2O.

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What this paper is about

The reaction between C2H5Br and OH was studied by means of the density functional theory(DFT) methods.The geometrical configurations for the stagnation points on the potential energy surface(reactants,products,intermediates and transition states) were optimized at UB3LYP/6-31G*,UB3LYP/6-311+G(2df,2pd) and computational levels.All the transition states were verified by vibrational analysis and the internals reaction coordinate(IRC) calculations at the UB3LYP/6-31G* level.The relative single-point energies were further calculated at the UCCSD(T)/6-311+G(2d,2p) level.The results of this theoretical study indicate that the main products of OH reaction with C2H5Br are CH2CH2Br and H2O.

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Available abstract

The reaction between C2H5Br and OH was studied by means of the density functional theory(DFT) methods.The geometrical configurations for the stagnation points on the potential energy surface(reactants,products,intermediates and transition states) were optimized at UB3LYP/6-31G*,UB3LYP/6-311+G(2df,2pd) and computational levels.All the transition states were verified by vibrational analysis and the internals reaction coordinate(IRC) calculations at the UB3LYP/6-31G* level.The relative single-point energies were further calculated at the UCCSD(T)/6-311+G(2d,2p) level.The results of this theoretical study indicate that the main products of OH reaction with C2H5Br are CH2CH2Br and H2O.

Key concepts: Density functional theory, Transition state, Potential energy surface, Computational chemistry, Chemistry, Reaction coordinate, Thermodynamics, Physical chemistry

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Theoretical Study on Reaction of OH with C_2H_5Br by Density Functional Theory — Research Paper | ScholarLens