A Computer Calculation Method for Activation Energy and Reaction Rate Constant of Aromatic Hydrogenation Reaction

Abstract

The invention discloses a method for calculating activation energy and a reaction rate constant in arene hydrogenation reaction at different temperatures by a computer. The method comprises the steps of: 1, according to the Visualizer module of MS (Microsoft) software, drawing the molecular formulas of a reactant and a resultant in the arene hydrogenation reaction; 2, according to a Geometry Optimization function in the Forcite module of MS software, carrying out the treatment of molecular mechanical energy minimization; 3, according to the Geometry Optimization function in the DMo13 module of the MS software, carrying out the treatment of quantum mechanical structural optimization, and according to an Energy function in the DMo13 module of the MS software, calculating the reactant energy at different temperatures; 4, according to the Reaction Preview function of the MS software, generating the document of reaction trajectory, and according to a TS Search function in the DMo13 module of the MS software, searching a reaction transition state configuration; 5, according to an Energy function in the DMo13 module of the MS software, calculating the transition state energy at different temperatures; 6, calculating activation energy of arene hydrogenation reaction at different temperatures; and 7, according to the activation energy of arene hydrogenation reaction at different temperatures, calculating the reaction rate constant of arene hydrogenation reaction at corresponding temperatures.

Description

technical field [0001] The invention relates to the field of chemical reaction kinetics, in particular to a method for calculating activation energies and reaction rate constants of aromatic hydrogenation reactions at different temperatures by using a computer. Background technique [0002] The energy required for a molecule to change from a normal state to an active state where chemical reactions can easily occur is called activation energy. The modern reaction rate theory points out that when two molecules react, they must pass through a transition state-activated complex. The transition state has a higher potential energy than the reactant molecules and the product molecules. High energy is enough to overcome the reaction potential energy barrier to form a transition state and react. This is the essence of activation energy. Therefore, the activation energy of the reaction is reflected in the energy, which is the difference between the energy of the transition state and t...

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Problems solved by technology

However, in actual operation, the reaction activation energy E varies with temperature, and lnk and 1 / T are not a good straight line. It is actually impossible or difficult to obtain the reaction activation energy E at different temperatures through experiments by traditional methods. , and due to the influence of various conditions such as large experimental workload and difficult preparation of experimental materials, the accuracy of the calculated reaction activation energy E is also limited

Some researchers also use the quantitative network analysis method to calculate the reaction rate of aromatics hydrogenation, but the influence of a large number of parameters needs to be considered, and the calculation is complicated

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