Evaluation method related to hydrolysis reaction activity of neonicotinoid insecticides

A technology of neonicotinoids and hydrolysis reaction, applied in the direction of chemical method analysis, measuring devices, instruments, etc., can solve the problems of cumbersome connection of hydrolysis activity, etc., and achieve high practical value, accurate and reliable results, and easy operation

Active Publication Date: 2016-12-07
CHONGQING MEDICAL UNIVERSITY
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Problems solved by technology

However, there are many varieties of neonicotinoid insecticides, and it is cumbersome to search for the relationshi

Method used

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  • Evaluation method related to hydrolysis reaction activity of neonicotinoid insecticides
  • Evaluation method related to hydrolysis reaction activity of neonicotinoid insecticides
  • Evaluation method related to hydrolysis reaction activity of neonicotinoid insecticides

Examples

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Embodiment 1

[0024] Example 1 Evaluation of Thiacloprid and Acetamiprid Hydrolysis Reactivity

[0025] The neonicotinoid insecticides to be evaluated are thiacloprid and acetamiprid. Thiacloprid and acetamiprid have the same saturated heterocycle and cyanimide group, the difference is that thiacloprid is a ring-closing cyanimide functional group, and acetamiprid is a ring-opening cyanimide functional group. The evaluation method is as follows:

[0026] The first step is to establish the calculation model of the hydrolysis reaction of thiacloprid molecule: obtain the X-ray diffraction crystal structure of thiacloprid molecule from the database PubChem, and insert water molecules at its active site. Using the density functional B3LYP method in the Gaussian 03 program and the medium-sized polarized dispersive basis set 6-31+G(d,p) to optimize its structure, the calculation model of the hydrolysis reaction of thiacloprid molecules is obtained, as shown in figure 1 shown.

[0027] According ...

Embodiment 2

[0032] Example 2 Evaluation of Thiacloprid and Imidacloprid Hydrolysis Reactivity

[0033] The neonicotinoid insecticides to be evaluated are thiacloprid and imidacloprid. Thiacloprid and imidacloprid have the same saturated heterocycle, but the difference is that thiacloprid is a ring-closing cyanoimide functional group, and imidacloprid is a ring-closing nitroguanidine functional group. The evaluation method is as follows:

[0034] The first step is to establish the calculation model of the hydrolysis reaction of thiacloprid molecule: obtain the X-ray diffraction crystal structure of thiacloprid molecule from the database PubChem, and insert water molecules at its active site. Using the density functional B3LYP method in the Gaussian 03 program and the medium-sized polarized dispersive basis set 6-31+G(d,p) to pre-optimize its structure, the calculation model of the hydrolysis reaction of thiacloprid was obtained.

[0035] According to the calculation model of the hydrolys...

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Abstract

The invention discloses an evaluation method related to hydrolysis reaction activity of neonicotinoid insecticides, which includes the steps of: 1) establishment a calculation model of the hydrolysis reaction of the neonicotinoid insecticides: selecting an X-ray diffraction crystal structure of the molecules of a to-be-evaluated neonicotinoid insecticide, inserting water molecules into an activated locus, and performing structural optimization to obtain the calculation model of the hydrolysis reaction; 2) selecting parameters; 3) quantum chemical analysis: calculating the electron energy E of each stationary point of the molecule along with the process of the hydrolysis reaction, and calculating the frequencies to obtain the Gibbs free energy G of the stationary points; and 4) evaluation on the hydrolysis reaction activity of the neonicotinoid insecticides: calculating the activation free energy barrier change [delta]G in a rate determination step. The lower is the [delta]G, the higher is the hydrolysis reaction activity of the neonicotinoid insecticide. The method is simple and reasonable, is easy to carry out and is low in cost, has high practical value and has a reference meaning of development of varieties of the neonicotinoid insecticides.

Description

technical field [0001] The invention belongs to the technical field of pesticide degradation reaction performance evaluation, and in particular relates to a method for evaluating the hydrolysis reaction activity of neonicotinoid pesticides. Background technique [0002] Quantum chemistry is a branch of chemistry, which mainly uses the basic principles and methods of quantum mechanics to explore and solve chemical problems at the molecular and electronic levels. Quantum chemical method to study chemical reaction is based on transition state theory. The theory holds that the process of reactant molecules forming products is not just a simple molecular collision, but must go through an intermediate transition state (activated complex) and reach the activation energy required for this transition state. [0003] The use of quantum chemical calculation methods to study the microscopic process of chemical reactions can not only obtain the stable configurations of reactants and pro...

Claims

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Application Information

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IPC IPC(8): G01N31/00
CPCG01N31/00
Inventor 高洁莹李朝睿贾燕白群华
Owner CHONGQING MEDICAL UNIVERSITY
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