Numerical methods for quantifying the molecular structure of organic compounds and their applications

Abstract

This disclosure provides a numerical characterization method for organic compounds, comprising: extracting structural information of the organic compound based on its name; wherein the structural information includes the main chain carbon atom number (n) and the number of functional groups (k); converting the structural information into a structural information matrix, wherein the number of rows in the structural information matrix represents the number of functional groups (k) in the organic compound, the number of columns in the structural information matrix represents the position of the main chain carbon atom of the organic compound, and each element α in the structural information matrix... i,j This represents the number of the i-th group on the j-th carbon atom of the main chain, where i≤k, j≤n, and n and k are natural numbers. The structure information matrix is ​​calculated based on the probability of the i-th group appearing on the j-th carbon atom of the organic compound to obtain the composition information matrix of the organic compound, thus parametrically describing the structure of the organic compound.

Description

Technical Field

[0001] This disclosure relates to the field of organic chemistry, and more particularly to a method for numerically representing the molecular structure of organic compounds. Background Technology

[0002] The prerequisite for constructing a predictive model for the physicochemical properties of fuels is the quantitative characterization of fuels. This study proposes a numerical method for quantitative characterization of fuels that is computationally simple, has strong structural correlation, and can characterize the uniqueness of fuels. This method can effectively address the shortcomings of group contribution methods, topological methods, and quantum chemical methods in the quantitative structure-property relationship research process for the numerical characterization of fuels in practical applications. On the one hand, the application scope of the above methods is greatly affected by the research system. If a certain group is not within the range of groups selected for modeling, then the model cannot be used to predict compounds containing that group. On the other hand, the ability to distinguish isomers is poor; structural groups cannot distinguish between isomers. Summary of the Invention

[0003] To at least partially address at least one of the aforementioned technical deficiencies, embodiments of this disclosure primarily provide a method for numericalizing the molecular structure of organic compounds, which utilizes information extracted from fuel names to parameterize the molecular structure of organic compounds and distinguish between fuel isomers.

[0004] To achieve the above objectives, as an embodiment of the first aspect of this disclosure, a method for numericalizing the molecular structure of an organic compound is provided, comprising: extracting structural information of the organic compound based on its name; wherein the structural information includes the main chain carbon atom number (n) and the number of types of functional groups (k) of the organic compound; converting the structural information into a structural information matrix, wherein the number of rows in the structural information matrix represents the number of types of functional groups (k) in the organic compound, the number of columns in the structural information matrix represents the position of the main chain carbon atom of the organic compound, and each element αi,j in the structural information matrix represents the number of the i-th type of functional group on the j-th carbon atom of the main chain, i≤k, j≤n, where n and k are natural numbers; performing calculations on the structural information matrix based on the probability of the i-th type of functional group appearing on the j-th carbon atom of the organic compound to obtain a compositional information matrix of the organic compound, thereby parametrically describing the structure of the organic compound.

[0005] As an embodiment of the second aspect of this disclosure, a method for determining isomers using the above-described analytical method is provided, comprising: extracting structural information of each organic compound according to the name of the organic compound; converting the structural information of each organic compound into a corresponding structural information matrix; obtaining a composition information matrix of each organic compound by performing calculations on the above-described structural information matrix; if two organic compounds have the same composition information matrix but different structural information matrices, then the two organic compounds are isomers.

[0006] As an embodiment of the third aspect of this disclosure, an application of the analytical method described above in predicting the physical properties of fuel is provided.

[0007] As an embodiment of the fourth aspect of this disclosure, an application of the analytical method described above in predicting the chemical properties of fuels is provided.

[0008] The method for numericalizing the molecular structure of organic compounds provided in the above embodiments of this disclosure extracts the linear chain information (number of main chain carbon atoms and number of types of functional groups) contained in the fuel by parsing the fuel name, and uses the parameterized information of functional groups and branched structures to completely obtain the molecular structure information of the fuel, thereby effectively describing the structure of organic compound molecules in a parameterized manner; and further distinguishing the isomers of the fuel. Attached Figure Description

[0009] Figure 1 A schematic flowchart illustrating a method for numerically representing the molecular structure of an organic compound according to an exemplary embodiment of this disclosure; and

[0010] Figure 2 This is a flowchart illustrating a method for determining isomers in an organic compound by numerically representing the molecular structure according to an exemplary embodiment of the present disclosure. Detailed Implementation

[0011] To make the objectives, technical solutions, and advantages of this disclosure clearer, the following detailed description is provided in conjunction with specific embodiments and the accompanying drawings.

[0012] According to an embodiment of the first aspect of this disclosure, a method for numerically representing the molecular structure of an organic compound is provided, comprising: extracting structural information of the organic compound based on its name; wherein the structural information includes the main chain carbon atom number (n) and the number of types of functional groups (k) of the organic compound; converting the structural information into a structural information matrix, wherein the number of rows in the structural information matrix represents the number of types of functional groups (k) in the organic compound, the number of columns in the structural information matrix represents the position of the main chain carbon atom of the organic compound, and each element αi,j in the structural information matrix represents the number of the i-th type of functional group on the j-th carbon atom of the main chain, i≤k, j≤n, where n and k are natural numbers; performing calculations on the structural information matrix based on the probability of the i-th type of functional group appearing on the j-th carbon atom of the organic compound to obtain a compositional information matrix of the organic compound, thereby parametrically describing the structure of the organic compound.

[0013] The method for numericalizing the molecular structure of organic compounds provided in this disclosure extracts the linear chain information (number of main chain carbon atoms and number of types of functional groups) contained in the fuel by parsing the fuel name, and uses the parameterized information of functional groups and branched structures to completely obtain the molecular structure information of the fuel, thereby effectively describing the structure of organic compound molecules in a parameterized manner; and further distinguishing the isomers of the fuel.

[0014] In some embodiments of this disclosure, the names of the organic compounds are based on IUPAC designations.

[0015] In some embodiments of this disclosure, the structure information matrix is ​​represented as follows:

[0016]

[0017] The definitions of i, j, k, and n are as above, and # represents the alkynyl group.

[0018] In some embodiments of this disclosure, the general formula of the organic compound is:

[0019]

[0020] Where nume represents the ethyl position, m represents the ethyl number index, numm represents the methyl position, t represents the methyl number index, numy represents the alkynyl position, and nume, numm, and numy are natural numbers.

[0021] In some embodiments of this disclosure, structural information includes the main chain carbon atom number of the organic compound, the position and number of methyl groups, the position and number of ethyl groups, and the position and number of alkynyl groups.

[0022] In some embodiments of this disclosure, the structure information matrix is ​​represented as follows:

[0023]

[0024] Where n represents the number of carbon atoms in the main chain of the organic compound, and "#" represents the alkynyl group.

[0025] In some embodiments of this disclosure, a compositional information matrix of the organic compound is obtained by performing calculations based on the structural information matrix:

[0026]

[0027] The results of calculating the row numbers in the matrix correspond sequentially from top to bottom. The number of -CH2-, H3C-, HC≡C-, and -C≡C- groups; among which, |(ɑ 1,j +ɑ 2,j ) / 2| indicates taking the integer part of the calculation result, and (C) indicates a functional group. The number of groups, (CH) indicates the number of groups. The quantities of n and j are defined as above.

[0028] According to an embodiment of the second aspect of this disclosure, a method for determining isomers using the above-described analytical method is provided, comprising: extracting structural information of each organic compound according to the name of the organic compound; converting the structural information of each organic compound into a corresponding structural information matrix; obtaining a composition information matrix of each organic compound by performing calculations on the structural information matrix; if two organic compounds have the same composition information matrix but different structural information matrices, then the two organic compounds are isomers.

[0029] According to an embodiment of the third aspect of this disclosure, an application of the above-described analytical method in predicting the physical properties of fuel is provided.

[0030] According to an embodiment of the fourth aspect of this disclosure, an application of the above-described analytical method in predicting fuel chemical properties is provided.

[0031] The present disclosure is further illustrated below by way of comparative examples and embodiments. In the following detailed description, numerous specific details are set forth to provide a comprehensive explanation of embodiments of the present disclosure for ease of explanation. However, it will be apparent that one or more embodiments may be practiced without these specific details. Moreover, the details in the following embodiments may be arbitrarily combined to form other feasible embodiments without conflict.

[0032] Example 1

[0033] Numerical methods for molecular structure quantification of an organic compound named 3-Ethyl-4-Methyl-Pent-1-Yne

[0034] S1: Extract structural information of organic compounds based on their names.

[0035] The main chain of an organic compound has 5 carbon atoms and the number of different types of functional groups (k) is 3; among them, the ethyl group is located on the 3rd carbon, the methyl group is located on the 4th carbon, and the alkynyl group is located on the 1st carbon.

[0036] S2: Transform the above structural information into a structural information matrix;

[0037]

[0038] S3: Perform calculations based on the structural information matrix to obtain the composition information matrix of the organic compound, thereby parametrically describing the structure of the organic compound;

[0039]

[0040] Note: C indicates CH indicates CH# means HC≡CC# means -c≡c-.

[0041] Example 2

[0042] Determine whether 3-3-Dimethyl-Pent-1-Yne and 4-4-Dimethyl-Pent-1-Yne are isomers.

[0043] S1: Extract the structural information of organic compounds based on their names.

[0044] The organic compound 3-3-Dimethyl-Pent-1-Yne has 5 carbon atoms in its main chain and 3 types of functional groups (k). Both methyl groups are located on the third carbon, and the alkynyl group is located on the first carbon.

[0045] The organic compound 4-4-Dimethyl-Pent-1-Yne has 5 carbon atoms in its main chain and 3 types of functional groups (k). Both methyl groups are located on the 4th carbon, and the alkynyl group is located on the 1st carbon.

[0046] S2: Convert the above structural information into structural information matrices respectively;

[0047] Structural information matrix of the organic compound 3-3-Dimethyl-Pent-1-Yne:

[0048]

[0049] Structural information matrix of the organic compound 4-4-Dimethyl-Pent-1-Yne:

[0050]

[0051] S3: Perform calculations based on the structural information matrix to obtain the composition information matrix of the organic compounds, and then parameterize the structure of the organic compounds.

[0052] Compositional information matrix of the organic compound 3-3-Dimethyl-Pent-1-Yne:

[0053]

[0054] Compositional information matrix of the organic compound 4-4-Dimethyl-Pent-1-Yne:

[0055]

[0056] Note: C indicates CH indicates CH# means HC≡CC# means -c≡c-.

[0057] Based on the fact that 3,3-Dimethyl-Pent-1-Yne and 4,4-Dimethyl-Pent-1-Yne have the same compositional information matrix but different structural information matrices, it can be concluded that 3,3-Dimethyl-Pent-1-Yne and 4,4-Dimethyl-Pent-1-Yne are isomers.

[0058] The method for numericalizing the molecular structure of organic compounds provided in this disclosure extracts the linear chain information (number of main chain carbon atoms and number of types of functional groups) contained in the fuel by parsing the fuel name, and uses the parameterized information of functional groups and branched structures to completely obtain the molecular structure information of the fuel, thereby effectively describing the structure of organic compound molecules in a parameterized manner; and further distinguishing the isomers of the fuel.

[0059] The specific embodiments described above further illustrate the purpose, technical solutions, and beneficial effects of this disclosure. It should be understood that the above descriptions are merely specific embodiments of this disclosure and are not intended to limit this disclosure. Any modifications, equivalent substitutions, improvements, etc., made within the spirit and principles of this disclosure should be included within the protection scope of this disclosure.

Claims

1. A method for determining isomers based on the numerical analysis of the molecular structure of organic compounds, characterized in that, include: Extract the structural information of the organic compound based on its name; wherein the structural information includes the main chain carbon atom number n and the number of different types of functional groups k of the organic compound; The structural information is transformed into a structural information matrix, wherein the number of rows in the structural information matrix represents the number of types k of functional groups in the organic compound, the number of columns in the structural information matrix represents the position of the main chain carbon atom of the organic compound, and each element α in the structural information matrix... i,j This represents the number of the i-th type of group on the j-th carbon atom of the main chain, where i≤k, j≤n, and n and k are natural numbers; The structure information matrix is ​​calculated based on the probability of the i-th group of the organic compound appearing on the j-th carbon atom to obtain the composition information matrix of the organic compound, thereby parametrically describing the structure of the organic compound. If the composition information matrices of two organic compounds are the same, but the structure information matrices are different, then the two organic compounds are determined to be isomers.

2. The method according to claim 1, characterized in that, The names of the organic compounds are based on IUPAC designations.

3. The method according to claim 1, characterized in that, The structural information matrix is ​​represented as follows: Wherein, i, j, k, and n are defined as in claim 1, and # represents an alkynyl group.

4. The method according to claim 1, characterized in that, The general formula of the organic compound is: Where nume represents the ethyl position, m represents the ethyl number index, numm represents the methyl position, t represents the methyl number index, numy represents the alkynyl position, and nume, numm, and numy are natural numbers.

5. The method according to claim 4, characterized in that, The structural information includes the main chain carbon atom number of the organic compound, the position and number of methyl groups, the position and number of ethyl groups, and the position and number of alkynyl groups.

6. The method according to claim 5, characterized in that, The structural information matrix is ​​represented as follows: ； Wherein, n represents the number of carbon atoms in the main chain of the organic compound, and "#" represents an alkynyl group.

7. The method according to claim 6, characterized in that, Based on the structural information matrix, the compositional information matrix of the organic compound is obtained through calculation: The results of calculating the row numbers in the matrix correspond sequentially from top to bottom. , , , , , The number of groups; Among them, |(ɑ 1,j +ɑ 2,j ) / 2| indicates taking the integer part of the calculation result, and (C) indicates a functional group. The number of groups, (CH) indicates the number of groups. The quantities of n and j are defined as described above.

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