Method for determining vinyl ether ozonization single-molecule reaction product based on high-level quantum chemistry calculation method and experiment

A quantum chemical calculation, vinyl ether technology, applied in chemical process analysis/design, computational theoretical chemistry, chemical property prediction and other directions, can solve the problems of serious secondary reactions, waste of time, affecting the detection of target substances, etc., to achieve cost savings , the effect of improving reliability

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

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Problems solved by technology

Among them, vinyl ether is an important class of unsaturated volatile organic compounds, but because of its complex ozonation reaction network, many reaction channels, serious secondary reactions, and many types of reaction products, it has caused great difficulties in experimental detection, and it is often possible The target product could not be detected in the experiment because the rate of the competing reaction was too high
It may also be due to inappropriate control of the reaction time, too short a reaction time to cause the target product to be unable to be stably and completely formed, too long a reaction time to cause serious secondary reactions, and too many impurities to affect the detection of the target substance
These situations will lead to waste of resources and time, which does not comply with the principles of green chemistry

Method used

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  • Method for determining vinyl ether ozonization single-molecule reaction product based on high-level quantum chemistry calculation method and experiment
  • Method for determining vinyl ether ozonization single-molecule reaction product based on high-level quantum chemistry calculation method and experiment
  • Method for determining vinyl ether ozonization single-molecule reaction product based on high-level quantum chemistry calculation method and experiment

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0029] (1) Using Gaussian 16 software package and M062X / 6-31G(d,p) and M062X / 6-311++G(2df,2p) methods to predict the target channel of vinyl ether ozonation reaction, as well as traditional Creech The relevant reactants, transition states, and product species structures of the intermediate reaction channel are optimized for calculation, and other stable structures other than transition states have no imaginary frequency. The transition state was verified by confirming the imaginary frequency vibrational modes and the intrinsic reaction coordinate scans (examples are shown in Figure 4).

[0030] (2) Use the Gaussian 16 software package and the first-principles ab initio calculation algorithm CCSD(T) / cc-pVTZ to calculate the single electric energy of the optimized structure under the first step method, and add the calculation result to the calculation result of the first step. The zero-point correction energy, taking the sum of the energies of vinyl ether and ozone as a referenc...

Embodiment 2

[0053] (1) Using the Gaussian 16 software package and the M062X / 6-31G(d,p) and M062X / 6-311++G(2df,2p) methods to predict the target channel for the ozonation of vinyl n-butyl ether, and the traditional gram The relevant reactants, transition states, and product species structures of the Ricci intermediate reaction channel are optimized for calculation, and other stable structures other than transition states have no imaginary frequency.

[0054] (2) Use the Gaussian 16 software package and the first-principles ab initio algorithm CCSD(T) / cc-pVTZ to calculate the single electric energy for the optimized structure under the first-step method, and add the calculation results to the first-step calculation results. The zero-point correction energy, taking the sum of the energies of vinyl n-butyl ether and ozone as a reference, draw the potential energy surface of the reaction system as follows Image 6 :

[0055] (3) Read the relative energy of the calculation result of step (2), ...

Embodiment 3

[0060] (1) Using Gaussian 16 software package and M062X / 6-31G(d,p) and M062X / 6-311++G(2df,2p) methods to predict the target channel of vinyl ether ozonation reaction, as well as traditional Creech The relevant reactants, transition states, and product species structures of the intermediate reaction channel are optimized for calculation, and other stable structures other than transition states have no imaginary frequency. The transition state is checked by confirming the imaginary frequency vibration mode.

[0061] (2) Use the Gaussian 16 software package and the first-principles ab initio algorithm CCSD(T) / cc-pVTZ to calculate the single electric energy for the optimized structure under the first-step method, and add the calculation results to the first-step calculation results. The zero-point correction energy, taking the sum of the energies of vinyl ether and ozone as a reference, draw the potential energy surface of the reaction system as follows Figure 5 :

[0062] (3) Re...

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Abstract

The invention discloses a method for determining a vinyl ethyl ether ozonization single-molecule reaction product based on a high-level quantum chemical calculation method in combination with an experiment. According to the method, the first principle density functional theory is combined with the de novo calculation theory, reaction kinetics simulation is adopted, existence of specific products is proved theoretically, and experiment condition setting is guided through simulation results; and determining ionization energy by comparing theoretical ionization energy and experimental signals under three different high-level quantum chemical calculation methods so as to determine the existence of the product, thereby perfecting the product identification method of the substance ozonization reaction. According to the invention, high-level quantum chemical calculation and dynamic simulation are used to verify the reaction feasibility, and a simulation result is used to guide the setting of an important experimental condition-reaction time, so that the cost is saved, the waste of drugs and instrument energy is avoided, and the method accords with the green chemistry concept.

Description

technical field [0001] The invention relates to the determination of vinyl ether ozonation reaction products, in particular to a method based on a high-level quantum chemical calculation method combined with experimental verification. Background technique [0002] Vinyl ether is an important unsaturated atmospheric volatile organic compound, which can directly pollute the air as a pollutant, or participate in atmospheric reaction processes (such as photoreaction, ozonation reaction, etc.) to form secondary organic aerosols to pollute the air, Therefore, it is of great significance to determine the ozonation products of vinyl ether for air pollution control. However, the current understanding of the mechanism of atmospheric ozonation of olefins is not complete. For example, for the ozonation of ethylene, the theoretical research on the ozonation of ethylene is carried out using the currently known mechanism, and the yield of HO free radicals is 2%. The yields of HO radicals ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16C20/10G16C20/30
CPCG16C10/00G16C20/10G16C20/30
Inventor 范瀚林王黎明
Owner SOUTH CHINA UNIV OF TECH
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