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Verification method for calculating atmospheric oxidative degradation path of mesitylene by adopting high-level quantum chemistry

A technology of quantum chemical calculation and mesitylene, applied in the field of quantum chemical calculation, can solve problems such as poor mesitylene reproducibility, and achieve the effect of solving poor reproducibility

Pending Publication Date: 2022-07-08
SOUTH CHINA UNIV OF TECH
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  • Application Information

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Problems solved by technology

[0004] The object of the present invention relates to a method for verifying the atmospheric oxidation degradation path of mesitylene by high-level quantum chemical calculation. The present invention can predict the atmospheric oxidation path of mesitylene through high-level quantum chemical calculation, and solve the problem of mesitylene The problem of poor reproducibility of the atmospheric oxidation process

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  • Verification method for calculating atmospheric oxidative degradation path of mesitylene by adopting high-level quantum chemistry
  • Verification method for calculating atmospheric oxidative degradation path of mesitylene by adopting high-level quantum chemistry
  • Verification method for calculating atmospheric oxidative degradation path of mesitylene by adopting high-level quantum chemistry

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Embodiment 1

[0028] Here, the R1 radical generated in situ by the addition of OH radical to the methyl group is taken as an example. The present invention uses Gaussian 09 program to calculate the transition state of the R1 radical reaction path, the structure optimization method is M062X / 6-311++G(2df, 2p), and the single-point energy calculation method is CBS-QB3. At the same time, the present invention uses the transition state theory to pass the Gibbs free energy change Δ of the reaction r G ≠ The reaction rate constant k(T) can be calculated by the following formula:

[0029]

[0030] where κ is the tunneling correction factor, k b is the Boltzmann constant, Δ r G ≠ is the Gibbs free energy difference between the transition state and the reactant, n=1, 2 represents the unimolecular and bimolecular reactions, respectively. Whether or not the reaction can occur can be confirmed by the value of the reaction rate constant. figure 1 The calculated results of the transition state of...

Embodiment 2

[0038]Here, the R2 radical generated by the addition of OH radical at the ortho position of the methyl group is taken as an example. The present invention uses Gaussian 09 program to calculate the transition state of the R2 radical reaction path, the structure optimization method is M062X / 6-311++G(2df, 2p), and the single-point energy calculation method is CBS-QB3. At the same time, the present invention uses the transition state theory to combine the Gibbs free energy change Δ of the reaction r G ≠ To calculate the reaction rate constant k(T), the formula for calculating the adiabatic ionization energy can be expressed as:

[0039]

[0040] where κ is the tunneling correction factor, k b is the Boltzmann constant, Δ r G ≠ is the Gibbs free energy difference between the transition state and the reactant, n=1, 2 represents the unimolecular and bimolecular reactions, respectively. Whether or not the reaction can occur can be confirmed by the value of the reaction rate co...

Embodiment 3

[0047] Here, the R3 radical generated by the OH radical abstracting the hydrogen on the mesityl group is taken as an example. The R3 radical reaction process is relatively simple, and there are many bimolecular reactions, so there is no need to perform transition state calculations here. Figure 4 The oxidation mechanism of the R3 radical is shown. After the R3 radical is formed, it will quickly combine with oxygen to generate the R3-OO radical, and then the R3-OO radical will react with HO. 2 , RO 2 and NO X Such free radicals undergo bimolecular reactions and generate DMBA, DMBZ and DMBH. At the same time, in order to verify the correctness of the mechanism, the invention is verified by adiabatic ionization energy calculation combined with simulation experiments. The adiabatic ionization energy calculation formula can be expressed as:

[0048] ΔE=E cation -E netural

[0049] where ΔE is the value of adiabatic ionization energy, E cation is the energy of the cation aft...

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Abstract

The invention relates to a verification method for calculating an atmospheric oxidative degradation path of mesitylene by adopting high-level quantum chemistry. The verification method comprises the following steps: 1, calculating by using high-level quantum chemistry to obtain a transition state of an atmospheric oxidative degradation path of mesitylene; 2, predicting the atmospheric oxidative degradation path of mesitylene through a transition state energy barrier; 3, obtaining ionization energy of products in the prediction path through quantum chemistry calculation; and 4, verifying and calculating data through photoionization mass spectrometry. The method solves the problem that unstable products and free radicals are difficult to detect in the atmospheric oxidation process of mesitylene, prediction of the free radicals of the unstable products in the atmospheric oxidation process of mesitylene is achieved through high-level quantum chemistry calculation, and calculation correctness is verified through experiments. The atmospheric oxidation path of mesitylene can be well predicted through high-level quantum chemical calculation, and the problem of poor reproducibility of the atmospheric oxidation process of mesitylene is solved.

Description

technical field [0001] The invention relates to the field of quantum chemical calculation, in particular to a method for verifying the atmospheric oxidative degradation path of mesitylene by adopting high-level quantum chemical calculation. Background technique [0002] Mesitylene is a common volatile organic pollutant, usually derived from vehicle exhaust emissions and industrial emissions. Although the toxicity of mesitylene is much lower than that of benzene, it is irritating to the respiratory tract and nervous system. After inhalation, it may cause nausea, dizziness, vomiting and other symptoms. Mesitylene in the atmosphere will also enter the water body through direct sedimentation or scouring by rainwater, and is continuously enriched in the body after being absorbed by aquatic organisms. In addition, mesitylene can form an oil film above the water body, which reduces the oxygen content of the water body and causes harm to the aquaculture industry. In the tropospher...

Claims

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Application Information

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IPC IPC(8): G16C10/00G06Q10/04G06F17/18
CPCG16C10/00G06F17/18G06Q10/04Y02A50/20
Inventor 马骏王黎明
Owner SOUTH CHINA UNIV OF TECH
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