A Method for Predicting the Reduction Rate Constant of Nitroaromatic Compounds

A technology of nitroaromatics and rate constants, which is applied in the field of ecological risk assessment testing strategies, can solve the problems of poor model stability and inaccurate prediction of nitroaromatics kre, etc., and achieve the effect of low cost and labor saving

Active Publication Date: 2021-11-30
NANJING UNIV OF SCI & TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

But due to the k of nitroarenes re It is closely related to many chemical parameters, these prediction models constructed only considering a single chemical parameter cannot accurately predict the k of nitroaromatics re , and the stability of these models is relatively poor

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  • A Method for Predicting the Reduction Rate Constant of Nitroaromatic Compounds
  • A Method for Predicting the Reduction Rate Constant of Nitroaromatic Compounds
  • A Method for Predicting the Reduction Rate Constant of Nitroaromatic Compounds

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Embodiment 1

[0040] Embodiment 1: Predict the -log k of o-nitrobenzoic acid catalytic reduction with the prediction model of the present invention re value

[0041] Taking the activated carbon catalytic reduction of o-nitrobenzoic acid as an example, the structural information of the p-nitrobenzoic acid molecule was first checked, and then the geometric structure was optimized by using the quantum chemistry software Gaussian 09 package to obtain the monocyclic nitroaromatic structure The optimal configuration of , so as to obtain the molecular descriptor I required for its model P , Q c ,E HOMO ,E LUMO The values ​​of , ΔE and μ are 10.26, -0.301, -10.259, -1.139, 9.120 and 6.334, respectively. Then it was characterized by the Euclidean distance method in AmbitDiscovery (application and characterization software), and it was found that the compound was within the application domain of the model, so the model could be used to predict the reduction rate constant of nitrobenzoic acid. Su...

Embodiment 2

[0044] Embodiment 2: Application of the constructed prediction model to predict -log k of 2,4-dinitrochlorobenzene reduction re value

[0045] According to the structural information of 2,4-dinitrochlorobenzene, after using the Gaussian 09 program package to optimize the structure of the compound, its molecular descriptor I can be obtained P , Q c ,E HOMO ,E LUMO The values ​​of , ΔE and μ are 17.80, -0.308, -10.898, -1.809, 9.089 and 1.466, respectively. Then according to the Euclidean distance method, it is found that it is within the scope of the model application domain, so this model can be used to predict the -log k of 2,4-dinitrochlorobenzene re value. Substituting the values ​​described above into the established QASR model linear relational formula, the -log k of 2,4-dinitrochlorobenzene reduction is obtained re The predicted value is 2.22, the -log k found in the literature "Russ.J.Electrochem.2010,46(8):934-940" re The experimental value is 2.08, and the erro...

Embodiment 3

[0046] Embodiment 3: Application of the constructed prediction model predicts -log k of picric acid (TNP) reduction re value

[0047] According to the structural information of TNP found, use the Gaussian 09 program package to optimize the structure of the compound, and then obtain its molecular descriptor I P , Q c ,E HOMO ,E LUMO The values ​​of , ΔE and μ are 27.02, -0.382, -10.595, -1.34, 9.255 and 1.69, respectively. Then according to the Euclidean distance method, the compound is within the application domain of the model, so the model can be used to predict the -log k of TNP reduction re value. Substitute the quantum chemical parameters obtained above into the regression equation in this model to obtain the -log k of TNP reduction re The predicted value is 3.08, and the experimental value corresponding to TNP reduction found in the literature "Appl. Surf. Sci. 2015,331:210–218" is 3.17, with an error of 0.09, and the predicted value is very close to the experiment...

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Abstract

The invention discloses a method for predicting the reduction rate constant of nitroaromatic compounds. On the basis of known compound structures, the molecular structure of nitroaromatic compounds is fully optimized by using Gaussian software package to obtain the molecular volume V m , the highest occupied orbital energy E HOMO , the lowest empty orbital energy E LUMO , Frontier orbital energy level difference △ E ,Dipole moment mu , molecular polarizability α , ionization potential I P Quantum chemical parameters such as the total energy of the compound are used as structural descriptors, and the obtained structural descriptors are combined with the data of the reduction rate, and the quantitative relationship between various structural descriptors and the reduction rate is established through the partial least squares stepwise linear regression method. relational equations to validate the model to assure its predictive power. The invention can simply, quickly and effectively predict the reduction rate constant of the nitroaromatic compound to be studied, and provide necessary basic data for the environmental persistence, ecological risk assessment and supervision of the nitroaromatic compound chemical.

Description

technical field [0001] The invention relates to the field of ecological risk assessment testing strategies, in particular to a method for predicting the reduction rate constant of nitroaromatic compounds by constructing a quantitative structure-activity relationship model through a quantum chemical method. Background technique [0002] Due to the strong electron-withdrawing group -NO in nitroaromatic compounds 2 It has a strong electronic effect on the carbon atom and other substituents on the benzene ring; therefore, reducing the nitro group to the corresponding amino group is one of the important ways for the transformation and degradation of this type of compound in the environment. The reduction rate constant of nitroaromatic compounds is a parameter that characterizes the reaction intensity and ability of this type of compound during reduction. The larger the value, the stronger the reaction ability of this type of compound during reduction, and the easier it is to be r...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00
CPCG16C20/30
Inventor 沈锦优张红梅刘彦王连军
Owner NANJING UNIV OF SCI & TECH
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