CN116183634B - A Method for Analyzing the Electromagnetic Wave-Assisted Resonance Bond Breaking of Organic Pollutants Based on Density Functional Theory - Google Patents

Abstract

The invention discloses a method for analyzing the effect of electromagnetic waves on organic pollutants for auxiliary resonance bond breaking based on density functional theory. , calculate the natural frequency of organic matter; determine the frequency range of electromagnetic waves to obtain the weakest chemical bond; judge whether the natural frequency of organic matter is within the wave number range of electromagnetic waves, and judge whether electromagnetic waves can resonate and break the chemical bonds of organic matter. Based on the density functional theory, the present invention calculates the natural frequency of organic pollutants that require the action of electromagnetic waves, and analyzes whether the matching limit can be reached between the frequency of electromagnetic waves and the frequency of organic pollutants, and then analyzes whether electromagnetic waves can produce assistance to the organic pollutants. Resonance breaks the bond, inferring whether the electromagnetic wave has a digestion effect on the organic pollutant.

Description

Analyzing the Effect of Electromagnetic Waves on Organic Pollutants Assisted Resonance Bond Breaking Based on Density Functional Theory method used

technical field

The invention belongs to the technical field of organic pollutant treatment, and in particular relates to a method for analyzing the effect of electromagnetic waves on organic pollutants by assisting resonance bond breaking based on density functional theory.

Background technique

Electromagnetic wave resonance bond breaking is a technology that uses electromagnetic wave energy to break chemical bonds. It is an important chemical reaction method commonly used in organic synthesis and materials science to achieve efficient and selective chemical bond breaking and molecular rearrangement.

The basic principle of electromagnetic wave resonance bond breaking is that when the electromagnetic wave energy matches the resonance frequency of the substance, the energy is highly localized in the reactant molecules, thereby promoting the chemical reaction. In a chemical reaction, the electromagnetic wave energy can increase the energy of the reactant molecules to reach the activation energy required for the reaction, thereby promoting the reaction. At the same time, electromagnetic wave energy can change the electric field and charge distribution inside the molecule, thereby affecting the interaction between molecules and promoting the breaking of intermolecular bonds.

Not all electromagnetic waves can resonate with all chemical bonds of organic pollutants. For example, microwave is a high-frequency electromagnetic wave, which is characterized by the ability to generate rotation and vibration in substances, resulting in mutual interactions between molecules. actions and chemical reactions. For the molecule of toluene in organic pollutants, it contains a benzene ring and a methyl group. The chemical bond in the benzene ring is aromatic and difficult to break, while the chemical bond between the methyl group and the benzene ring is It is an alkyl chemical bond, which is relatively easy to break. Under certain conditions, microwaves can cause vibration and distortion of chemical bonds in toluene molecules, thereby affecting the conformation and chemical reactions of molecules. However, microwaves have no direct effect on the breaking of chemical bonds in toluene molecules, and it needs to cooperate with other conditions and reactants to play a role. However, there is no targeted research on whether electromagnetic waves of a specific frequency can assist in the resonance bond-breaking effect of certain organic pollutants or whether a certain part of the chemical bonds of organic pollutants can assist in the resonance bond-breaking effect. , no more accurate judgment method was proposed.

The present invention proposes to calculate the natural frequency of organic pollutants that require electromagnetic waves based on the density functional theory, analyze the calculation results, analyze whether the frequency of electromagnetic waves and the frequency of organic pollutants can reach the matching limit, and then analyze the electromagnetic wave to the organic pollutants. Whether the pollutant can produce auxiliary resonance bond breaking effect.

Contents of the invention

The purpose of the present invention is to provide a method based on density functional theory to analyze the effect of electromagnetic waves on organic pollutants to assist resonance bond breaking, aiming to solve the problem of whether there is no electromagnetic wave in the above-mentioned prior art. It is a technical problem to assist the study of resonant bond-breaking effect or whether some chemical bonds of organic pollutants can be produced.

In order to solve the problems of the technologies described above, the technical solution adopted in the present invention is:

A method for analyzing the bond-breaking effect of electromagnetic waves on organic pollutants based on density functional theory, comprising the following steps:

Select the research object: select the organic matter and the electromagnetic wave that acts on the organic matter;

Carry out density functional calculation: calculate the natural frequency of organic matter and get the weakest chemical bond;

Determine the electromagnetic wave frequency range: get the electromagnetic wave vibration wave number range according to the frequency range;

Judging the influence of electromagnetic waves on organic matter: judging whether the natural frequency of organic matter is within the wave number range of electromagnetic waves, and judging whether electromagnetic waves can produce auxiliary resonance bond breaking effects on chemical bonds of organic matter.

Preferably, in the step of judging the influence of electromagnetic waves on organic matter, if the natural frequency of the organic matter is within the wave number range of electromagnetic waves, the electromagnetic wave can completely resonate and affect all chemical bonds of the organic matter;

If the natural frequency of the organic matter is within the wavenumber range of the electromagnetic wave, the electromagnetic wave can partially resonate and affect the chemical bond of the organic matter;

If the natural frequency of the organic matter is not within the range of the wave number of the electromagnetic wave, the electromagnetic wave cannot produce an auxiliary resonance effect on the organic matter.

Preferably, in the step of selecting research objects, the organic matter is selected from toluene, naphthalene or o-xylene, and the electromagnetic wave is selected from microwave or ultraviolet rays.

Preferably, in the step of performing density functional calculation, the Dmol3 in Gaussian or Materials Studio is used to perform density functional calculation, first construct a calculation model of organic pollutants on the software computing platform, and select the structure of organic pollutants Optimization simultaneously calculates the vibrational frequencies of organic matter.

Preferably, when performing density functional calculations, the calculation accuracy is set. The method is based on the density functional theory, and the heterogeneous density functional (B3LYP, a hybrid system of a correlation functional and several exchange functionals) is selected as the theoretical basis for calculation. After calculating the required cut-off energy parameters, perform iterative calculation; in the process of optimizing the structure of organic pollutants, optimize the structure of organic matter to achieve the most stable structure, and obtain the natural frequency of organic matter, and perform vibration analysis on it.

Preferably, the selected electromagnetic wave frequency range is converted, and the wavelength range corresponding to the selected electromagnetic wave frequency is obtained by using the relationship between the wavelength and the vibration frequency of the electromagnetic wave at the speed of light, and then the wavelength is reciprocated to obtain the wave value corresponding to the electromagnetic wave.

Preferably, the organic vibration analysis results are arranged according to the frequency from low to high. During the arrangement process, the frequency value with the lowest frequency or even a negative value represents the structure with the weakest stability in the organic molecule. In the most unstable state, that is, the instability of chemical bonds.

Preferably, after the calculated frequencies of organic molecules are arranged from low to high, the vibration frequency range calculated by the electromagnetic wave frequency range and the calculated frequency of organic molecules are compared and matched for analysis, and the vibration frequency of organic substances is judged by matching analysis Are there frequencies below the frequency range value of electromagnetic waves:

If in the arrangement of the natural frequency wavenumber of organic matter, there are one or more lower than the electromagnetic wave frequency range, the frequency of the electromagnetic wave and the frequency of the organic matter will only partially match, and the electromagnetic wave can only assist the resonance to affect some chemical bonds of the organic matter. The actual process In the chemical reaction, or under the action of a catalyst, the electromagnetic wave can have an auxiliary resonance breaking effect on the chemical bond with the lowest frequency. After the effect is over, it will produce a product of a certain chemical bond in the organic compound or a small molecule organic compound. The chemical bond at this electromagnetic wave frequency is difficult to produce auxiliary resonance bond breaking effect;

If all the natural frequency values of the organic matter are lower than the electromagnetic wave frequency in the arrangement of the vibration wave numbers of the organic matter, the electromagnetic wave frequency and the organic matter frequency are completely matched, and the electromagnetic wave can resonate and affect all the chemical bonds of toluene. In the actual process, The electromagnetic wave can assist in the resonance and breaking of all the chemical bonds in the organic molecules during the chemical reaction or under the action of the catalyst. The organic molecules are completely broken, the organic matter is completely digested, and only water and carbon dioxide are produced;

If all the natural frequency values of the organic matter are higher than the frequency of the electromagnetic wave in the arrangement of the vibration wave number of the organic matter, the electromagnetic wave cannot resonate to affect any chemical bond of the organic matter. In the actual process, the electromagnetic wave is in the chemical reaction or the catalyst Under this condition, it cannot play an auxiliary resonance bond breaking effect on all the chemical bonds inside the organic molecule, and the electromagnetic wave does not have any auxiliary effect.

The beneficial effects produced by adopting the above technical solution are: compared with the prior art, the present invention calculates the natural frequency of organic pollutants that require electromagnetic wave action based on the density functional theory, and analyzes the calculation results to analyze the frequency and frequency of electromagnetic waves. Whether the frequency of organic pollutants can reach the matching limit, and then analyze whether the electromagnetic wave can produce an auxiliary resonance bond breaking effect on the organic pollutants, and infer whether the electromagnetic wave has a digestion effect on the organic pollutants.

Description of drawings

The present invention will be further described in detail below in conjunction with the accompanying drawings and specific embodiments.

Fig. 1 is a schematic flow chart for analyzing the resonant bond breaking effect of electromagnetic waves on organic pollutants based on density functional theory provided by an embodiment of the present invention;

2 is a schematic diagram of the weakest methyl c-c chemical bond after the structure optimization of the toluene group in Example 1;

Fig. 3 is the natural frequency of toluene in embodiment 1 and the corresponding chemical bond diagram that can produce vibration (each peak point represents a kind of chemical bond);

4 is a schematic diagram of the weakest c-c chemical bond on the ring after the structure optimization of the naphthalene group in Example 2;

Fig. 5 is the natural frequency of naphthalene in embodiment 2 and the corresponding chemical bond figure that can produce vibration;

6 is a schematic diagram of the weakest methyl c-c chemical bond after the structure optimization of the o-xylyl group in Example 3;

Fig. 7 is the natural frequency of o-xylene in embodiment 3 and the corresponding chemical bond diagram that can generate vibration.

Detailed ways

The technical solutions in the embodiments of the present invention are clearly and completely described below in conjunction with the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of them. Based on the embodiments of the present invention, all other embodiments obtained by persons of ordinary skill in the art without making creative efforts belong to the protection scope of the present invention.

As we all know, when the material structure system is stimulated by the outside to generate motion, it will naturally vibrate at a specific frequency. This specific frequency is called the natural frequency of the structure. Usually, a structure has many natural frequencies. The natural frequency has nothing to do with the external excitation and is an inherent property of the structure. Regardless of whether the structure is stimulated by the outside world, the natural frequency of the structure exists, but when the outside world is excited, the structure generates a vibration response according to the natural frequency, and the natural frequency of organic pollutants usually refers to the vibration of organic molecules frequency. Electromagnetic wave resonance means that when the electromagnetic wave interacts with matter, when the frequency of the electromagnetic wave matches the resonant frequency of the matter, the absorption and reflection of the electromagnetic wave by the matter is the strongest. Resonance frequency is a natural frequency of matter, which depends on the structure and properties of matter, such as the type and length of chemical bonds in molecules, lattice vibration in crystals, etc. In view of this, the present invention proposes to analyze whether electromagnetic waves can produce auxiliary resonance bond breaking effect on chemical bonds of organic pollutants based on density functional theory.

An embodiment of the present invention provides a method for analyzing the effect of electromagnetic waves on organic pollutants for assisting resonance bond breaking based on density functional theory, comprising the following steps:

Select the research object: select the organic matter and the electromagnetic wave that acts on the organic matter. The frequency range of the electromagnetic wave will be different if the electromagnetic wave is selected differently. Wherein, the organic matter is toluene, naphthalene or o-xylene, or other organic matter; the electromagnetic wave is microwave or ultraviolet, or other electromagnetic waves.

Perform density functional calculations: Calculate the natural frequency of organic matter and get the weakest chemical bond. Using Dmol3 in Gaussian or Materials Studio for density functional calculation, first build a calculation model of organic pollutants on the software computing platform, and choose to optimize the structure of organic pollutants and calculate the vibration frequency of organic substances.

When performing density functional calculations, set the calculation accuracy, the calculation method is based on the density functional theory, select the heterogeneous density functional as the calculation theoretical basis, set the cut-off energy parameters required for the calculation, and perform iterative calculations;

In the process of optimizing the structure of organic pollutants, the structure of the organic matter is optimized to reach its most stable structure, and the natural frequency of the organic matter is obtained for vibration analysis.

Determine the electromagnetic wave frequency range: get the electromagnetic wave vibration wave number range according to the frequency range. Convert the selected electromagnetic wave frequency range, using the relationship between the wavelength and the vibration frequency of the electromagnetic wave at the speed of light, to obtain the wavelength range corresponding to the selected electromagnetic wave frequency, and then reciprocate the wavelength to obtain the wave value corresponding to the electromagnetic wave. The vibration analysis results of organic matter are arranged according to the frequency (wave number) from low to high. During the arrangement process, the frequency value with the lowest frequency or even a negative value represents the structure with the weakest stability in the organic molecule. It is in the most unstable state inside, and it is easier to be changed by external force. For organic molecules, this structure is often the instability of the connection, that is, the instability of the chemical bond.

After the calculated frequencies of organic molecules are arranged from low to high, the vibration frequency range calculated by the electromagnetic wave frequency range and the calculated frequency of organic molecules are compared and matched for analysis, and the vibration frequency of organic substances is judged by matching analysis. The frequency at the frequency range value of the electromagnetic wave:

If one or more of the natural frequency wavenumbers of organic matter are lower than the electromagnetic wave frequency range, the frequency of the electromagnetic wave will only partially match the frequency of the organic matter, and the electromagnetic wave can only assist resonance and affect some of the chemical bonds of the organic matter. In the actual process , the electromagnetic wave can be in the chemical reaction, or under the action of the catalyst, it can have auxiliary resonance and bond breaking effect on the lowest chemical bond of the frequency (wave number), and after the effect is over, it will produce the product or small molecule organic compound after the chemical bond is broken. Other chemical bonds higher than the frequency of the electromagnetic wave are difficult to produce auxiliary resonance bond breaking effect;

If all the natural frequency values of the organic matter are lower than the electromagnetic wave frequency in the arrangement of the vibration wave numbers of the organic matter, the electromagnetic wave frequency and the organic matter frequency are completely matched, and the electromagnetic wave can resonate and affect all the chemical bonds of toluene. In the actual process, The electromagnetic wave can play an auxiliary resonant bond-breaking effect on all chemical bonds inside the organic molecule during the chemical reaction or under the action of a catalyst. All the chemical bonds of the organic molecule are completely broken, the organic matter is completely digested, and only water and carbon dioxide are produced;

If all the natural frequency values of the organic matter are higher than the frequency of the electromagnetic wave in the arrangement of the vibration wave number of the organic matter, the electromagnetic wave cannot resonate to affect any chemical bond of the organic matter. In the actual process, the electromagnetic wave is in the chemical reaction or the catalyst Under this condition, it cannot play an auxiliary resonance bond breaking effect on all the chemical bonds inside the organic molecule, and the electromagnetic wave does not have any auxiliary effect.

Judging the influence of electromagnetic waves on organic matter: judging whether the natural frequency of organic matter is within the wave number range of electromagnetic waves, and judging whether electromagnetic waves can resonate and break the chemical bonds of organic matter:

If the natural frequency of the organic matter is within the wavenumber range of the electromagnetic wave, the electromagnetic wave can completely resonate and affect all the chemical bonds of the organic matter;

If the natural frequency of the organic matter is within the wavenumber range of the electromagnetic wave, the electromagnetic wave can partially resonate and affect the chemical bond of the organic matter;

If the natural frequency of the organic matter is not within the wave number range of the electromagnetic wave, the electromagnetic wave cannot produce a resonance effect on the organic matter.

Figure 1 is a flow chart of analyzing the matching results between the natural frequency of organic pollutants and the frequency of electromagnetic waves based on density functional theory, and judging whether electromagnetic waves can produce auxiliary resonance bond-breaking effects on organic pollutants. The present invention is illustrated below with three specific embodiments.

Example 1:

First of all, to determine the choice of organic matter, choose toluene as the object, and use Dmol3 in Gaussian or MaterialsStudio to perform density functional (DFT) calculations. When selecting organic matter, select the electromagnetic wave that acts on organic matter. Different electromagnetic waves have different frequency ranges. . When performing density functional theory calculations, first construct the calculation model of toluene organic pollutants on the software computing platform, and select the structural optimization (Opt) of toluene organic pollutants to calculate the vibration frequency of toluene at the same time, set the calculation accuracy to the highest, and calculate The method is based on the density functional theory (DFT), the material does not spin, and the heterogeneous density functional (B3LYP) is selected as the theoretical basis for calculation. After setting the cut-off energy and other parameters required for the calculation, iterative calculation is carried out. In the process of structure optimization, the The structure of toluene is optimized to reach its most stable structure, and its vibration frequency under the most stable structure, that is, the natural frequency of toluene, is obtained, and its vibration analysis is carried out.

At the same time, the selected electromagnetic wave frequency range is converted, and the wavelength range corresponding to the selected electromagnetic wave frequency is obtained by using the relationship between the wavelength and the vibration frequency of the electromagnetic wave at the speed of light, and then the wave value corresponding to the electromagnetic wave is obtained by reciprocating the wavelength. Arrange the vibration analysis results of toluene according to the frequency (wave number) from low to high. During the arrangement process, the frequency value with the lowest frequency or even a negative value represents the structure with the weakest stability in the toluene molecule. The molecule is in the most unstable state, and is easily changed by external forces. For organic molecules, this structure is often the instability of the connection, that is, the instability of the chemical bond.

After arranging the calculated frequencies of toluene molecules from low to high, compare and match the vibration frequency range calculated by the electromagnetic wave frequency range with the calculated frequencies of toluene molecules, and judge whether the vibration wave number of toluene, that is, the frequency, is have values below the frequency range of electromagnetic waves,

If in the arrangement of vibration wave numbers of toluene, there are one or more comparisons in the actual process, the electromagnetic wave energy can have auxiliary resonance bond breaking effect on the chemical bond with the lowest frequency (wave number) in the chemical reaction or under the action of a catalyst, After the end of the action, a product of a certain chemical bond of toluene or a small molecular organic compound is produced, and it is difficult to produce auxiliary resonance bond breaking for other chemical bonds higher than the frequency of the electromagnetic wave.

Similarly, if it is found that all the natural frequencies of toluene are lower than the frequency of the electromagnetic wave in the arrangement of the vibration wave numbers of toluene, then the electromagnetic wave can resonate and affect all the chemical bonds of toluene. In the actual process, the electromagnetic wave can be in the chemical During the reaction, or under the action of a catalyst, it can play an auxiliary resonance-breaking effect on all the chemical bonds inside the toluene molecule, the toluene molecule is completely broken, the toluene is completely digested, and only water and carbon dioxide are produced.

Similarly, if in the arrangement of toluene's vibrational wave numbers, it is found that all the natural frequency values of toluene are higher than the frequency of the electromagnetic wave, then the electromagnetic wave cannot resonate to affect any chemical bond of toluene. In the middle, or under the action of a catalyst, it cannot play an auxiliary resonance bond breaking effect on all the chemical bonds inside the toluene molecule, and the electromagnetic wave does not play any auxiliary role.

As shown in Figures 2 and 3, the imaginary frequency of the toluene molecular frequency calculated by MS is -37.5cm ^-1 , the observed imaginary frequency is generated at the methyl CC bond of toluene, the microwave frequency is 2.45GHz, and the wave number calculated by the formula is 8.16cm ^{-1 1.} Therefore, microwaves can resonate with the methyl end of toluene to assist in the breaking of the methyl end. It is theoretically inferred that toluene is easily assisted by microwaves to produce benzene, carbon dioxide and water.

Example 2:

When calculating in Materials Studio, build a calculation model for naphthalene organic pollutants, use DMol3 as the calculation module, choose to optimize the structure of organic pollutants (Opt), set the calculation accuracy to the highest, and the calculation method is based on density functional theory (DFT). Matter does not spin, choose the heterogeneous density functional (B3LYP) as the theoretical basis of calculation, set the cut-off energy and other parameters required for the calculation, and then perform iterative calculations, and at the same time compare the microwave with a frequency of 2.45 GHz with the calculated natural frequency match analysis.

As shown in Figures 4 and 5, there is no imaginary frequency in the frequency of naphthalene molecules calculated by MS, and the lowest frequency of other chemical bonds is 195.79cm ^-1 , the position of the lowest observed frequency is the symmetrical CH bond at both ends of naphthalene, and the microwave frequency is 2.45GHz through the formula The calculated wave number is 8.16cm ^-1 , so microwaves cannot resonate with naphthalene. It is theoretically inferred that naphthalene will not change when it is subjected to microwaves alone.

Example 3:

When calculating in Materials Studio, build the calculation model of o-xylene organic pollutants, use DMol3 as the calculation module, choose to optimize the structure of organic pollutants (Opt), set the calculation accuracy to the highest, and the calculation method is based on density functional theory (DFT) , the matter does not spin, choose the heterogeneous density functional (B3LYP) as the theoretical basis of calculation, set the cut-off energy and other parameters required for the calculation, and then perform iterative calculation, and at the same time compare the microwave with a frequency of 2.45 GHz with the calculated natural frequency Perform match analysis.

As shown in Figures 6 and 7, the lowest frequency of o-xylene molecules calculated by MS is 113.8 cm ^-1 , and the observed imaginary frequency is generated at the methyl CC bond of o-xylene. The wave number calculated by the formula for microwave frequency 2.45 GHz is 8.16 cm ^-1 , so microwaves cannot have auxiliary resonance with all the chemical bonds of o-xylene, and it is theoretically inferred that o-xylene alone will not have any changes under the action of microwaves

In summary, the present invention uses the dmol3 or Gaussian program in Materials Studio to perform density functional calculations, and builds the molecular model of organic pollutants that needs to be calculated in the software. The molecular model of organic pollutants covers the molecular structural formula and chemical bonds of organic pollutants. Make up the situation. The density functional theory (DFT) is used to optimize the structure of the molecular model of organic pollutants, and at the same time calculate the vibration frequency of the molecular structure of the organic pollutants, and then set the calculation accuracy and calculation conditions for the molecular structure. After the calculation, perform vibration analysis on the stable molecular structure model after structural optimization, calculate the natural frequency and strength, and find the point with the lowest or even negative value by arranging the frequency values arranged in sequence in the vibration analysis from low to high. Vibration demonstration of this point shows that the chemical bond with a low or negative frequency tends to rotate or move in a certain direction, and this chemical bond is also the weakest and most easily broken chemical bond in the molecular structure of the organic pollutant. The more rotatable or mobile it is, the more unstable the organic pollutant is at that bond. The size of the most unstable chemical bond strength is the size of the natural frequency. The lower the chemical bond is, the more unstable it is, and the higher the chemical bond is, the more stable it is.

At the same time, the frequency of the working electromagnetic wave is selected and calculated. The frequency of the electromagnetic wave ranges from 300KHz to 30GHz. The higher the frequency, the stronger the energy of the electromagnetic wave. After detecting the frequency value of the working electromagnetic wave, the wavelength of electromagnetic waves of different frequencies and the reciprocal of the wavelength are obtained through the relationship between the speed of light and the wavelength frequency, which is the electromagnetic wave number, and this wave number also measures the energy of the electromagnetic wave.

Analyze the matching between the calculated wave values of different frequencies of electromagnetic waves and the vibration frequencies of organic pollutants calculated by DFT. If the wave value of electromagnetic waves is greater than the lowest or negative vibration frequency of organic pollutants, then For organic pollutants with weaker stability, the chemical bonds are located in the matching interval stronger than the lowest vibration frequency of organic pollutants, then the electromagnetic wave energy can resonate and break the chemical bonds, and it is not difficult for electromagnetic waves to act on the chemical bonds of organic pollutants alone. The effect, often through the way of adding a catalyst, through the auxiliary resonance effect of electromagnetic waves on the chemical bonds of unstable organic pollutants, reduces the reaction activation energy and enhances the effect of catalysts on organic pollutants. Electromagnetic waves especially enhance the auxiliary resonance of the chemical bonds Key breaking effect.

If the wave numbers obtained by the electromagnetic wave frequency are lower than the lowest chemical bond vibration frequency of organic pollutants, the electromagnetic wave frequency does not match the organic pollutants, and the effect of auxiliary resonance bond breaking cannot be achieved, and a higher frequency needs to be adjusted or replaced. Higher electromagnetic waves.

In the above description, many specific details have been set forth in order to fully understand the present invention, but the present invention can also be implemented in other ways that are different from those described here, and those skilled in the art can do without departing from the connotation of the present invention. By analogy, the present invention is therefore not limited to the specific embodiments disclosed above.

Claims (2)

1. The method for analyzing the auxiliary resonance bond breaking effect of the electromagnetic wave on the organic pollutant based on the density functional theory is characterized by comprising the following steps:

selecting a study object: selecting an organic matter and electromagnetic waves acting on the organic matter;

performing density functional calculation: calculating the natural frequency of the organic matters to obtain the weakest chemical bond;

determining the frequency range of electromagnetic waves: obtaining an electromagnetic wave vibration wave number range according to the frequency range;

judging the influence of electromagnetic waves on organic matters: judging whether the natural frequency of the organic matters is in the wave number range of the electromagnetic waves, and judging whether the electromagnetic waves generate auxiliary resonance key breaking action on the chemical bonds of the organic matters according to the natural frequency;

in the step of performing density functional calculation, dmol3 in Gaussian or Materials Studio is utilized to perform density functional calculation, a calculation model of the organic pollutant is firstly constructed on a software calculation platform, and structural optimization is selected for the organic pollutant and meanwhile vibration frequency of the organic pollutant is calculated;

setting calculation precision when performing density functional calculation, selecting a hetero density functional as a calculation theoretical basis based on a density functional theory by a calculation method, and performing iterative calculation after setting a cutoff energy parameter required by calculation; in the process of optimizing the organic pollutant structure, optimizing the organic pollutant structure to reach the most stable structure, obtaining the natural frequency of the organic matters, and carrying out vibration analysis on the organic matters;

converting the selected electromagnetic wave frequency range, obtaining a wavelength range corresponding to the selected electromagnetic wave frequency by adopting a relational expression of the wavelength and the vibration frequency of the electromagnetic wave under the light speed, and then inverting the wavelength to obtain a wave number value corresponding to the electromagnetic wave;

arranging the vibration analysis results of the organic matters from low to high according to the frequency, wherein the frequency value with the lowest frequency or even a negative value in the arrangement process represents the structure with the weakest stability in the organic matters, and the structure is in the unstable state, namely the unstable chemical bond, in the whole organic matters;

after the calculated frequencies of the organic matter molecules are arranged from low to high, comparing and matching analysis is carried out on the vibration frequency range calculated by the electromagnetic wave frequency range and the calculated frequencies of the organic matter molecules, and judging whether the vibration frequency of the organic matter has a frequency lower than the frequency range value of the electromagnetic wave or not through the matching analysis:

if one or more wave numbers lower than the frequency range of the electromagnetic wave exist in the arrangement of the natural frequency wave number of the organic matters, the frequency of the electromagnetic wave is only partially matched with the frequency of the organic matters, the electromagnetic wave can only assist resonance to influence part of chemical bonds of the organic matters, in the actual process, the electromagnetic wave energy can assist resonance to break bonds of the lowest-frequency chemical bonds in chemical reaction or under the action of a catalyst, after the action is finished, a product or small molecular organic matters after breaking bonds of a certain chemical bond of the organic matters are generated, and other chemical bonds higher than the frequency range of the electromagnetic wave are difficult to generate the assist resonance to break bonds;

if in the arrangement of the vibration wave numbers of the organic matters, when all the inherent frequency values of the organic matters are lower than the electromagnetic wave frequency, the electromagnetic wave frequency is completely matched with the organic matters frequency, the electromagnetic wave energy resonates to influence all chemical bonds of toluene, in the actual process, the electromagnetic wave energy can play an auxiliary resonance bond breaking role on all chemical bonds in the organic matters under the action of a catalyst in a chemical reaction, the organic matters molecules are completely broken, and the organic matters are completely digested to only produce water and carbon dioxide;

if all the inherent frequency values of the organic matters are higher than the frequency of the electromagnetic wave in the arrangement of the vibration wave numbers of the organic matters, the electromagnetic wave cannot resonate to influence any chemical bond of the organic matters, and in the actual process, the electromagnetic wave cannot play an auxiliary resonance bond breaking role on all the chemical bonds in the organic matters under the action of a catalyst in a chemical reaction, and the electromagnetic wave does not play any auxiliary role.

2. The method for analyzing the auxiliary resonance bond breaking effect of electromagnetic waves on organic pollutants based on density functional theory according to claim 1, wherein the method comprises the following steps of: in the step of selecting the object of investigation, the organic matter is selected from toluene, naphthalene or o-xylene, and the electromagnetic wave is selected from microwave or ultraviolet rays.