Estimation of Rate Constants for Radical Degradation of Aromatic Pollutants by Density Functional Theory

机译：密度泛函理论估算芳香族污染物的自由基降解速率常数

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in present study, rate constants for radical degradation of 52 aromatic pollutants were predicted with QSAR model. The parameters of model were obtained from optimized calculation of aromatic pollutants that were carried out at B3LYP/6-311G** level with density functional theory. Then, different molecular descriptors were taken as theoretical descriptors to establish the QSAR models by partial least square regression analysis. The novel QSAR model contains four variables, of which square regression coefficient is 0.82, standard deviation is 0.10. The QSAR model obtained reveal the reliability and good predictivity for the prediction of the rate constants of aromatic pollutants.

机译：在本研究中，使用QSAR模型预测了52种芳香族污染物自由基降解的速率常数。该模型的参数是通过使用密度泛函理论在B3LYP / 6-311G **水平上对芳香族污染物进行的优化计算获得的。然后，采用不同的分子描述子作为理论描述子，通过偏最小二乘回归分析建立了QSAR模型。新的QSAR模型包含四个变量，其中平方回归系数为0.82，标准偏差为0.10。所获得的QSAR模型揭示了预测芳香族污染物速率常数的可靠性和良好的可预测性。

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《2011 International Conference on Computer Distributed Control and Intelligent Environmental Monitoring》|2011年|p.1492-1495|共4页
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Jiang Jian-Lin; Yue Xiang-An; Chen Qiu-Fen;
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中图分类计算机的应用;
关键词
QSAR; aromatic pollutants; degradation; rate constant;

机译：QSAR芳香族污染物降解速率常数;

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1. Multivariate Adaptive Regression Splines for Prediction of Rate Constants for Radical Degradation of Aromatic Pollutants in Water [J] . Kobra Zarei, Morteza Atabati, Elham Teymori Journal of Solution Chemistry . 2014,第3期

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2. Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: A QSAR study [J] . Hrvoje Kusic, Bakhtiyor Rasulev, Danuta Leszczynska, Chemosphere . 2009,第8期

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3. Radical Scavenging Ability of Gallic Acid toward OH and OOH Radicals. Reaction Mechanism and Rate Constants from the Density Functional Theory [J] . Tiziana Marino, Annia Galano, Nino Russo The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2014,第35期

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4. Estimation of Rate Constants for Radical Degradation of Aromatic Pollutants by Density Functional Theory [C] . Jiang Jian-Lin, Yue Xiang-An, Chen Qiu-Fen International Conference on Computer Distributed Control and Intelligent Environmental Monitoring . 2011

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5. MECHANISTIC STUDIES OF THE S(RN)1 MECHANISM FOR AROMATIC SUBSTITUTION: 1. SPECTROSCOPY AND KINETICS OF ELECTRON CAPTURE BY AROMATIC SUBSTRATES, 2. ABSOLUTE RATE CONSTANTS FOR REACTIONS OF PHENYL RADICAL WITH NUCLEOPHILES (RADICAL ANIONS) [D] . HERR, DANIEL JOSEPH CHRISTIAN. 1984

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6. Accurate structure thermodynamics and spectroscopy of medium-sized radicals by hybrid Coupled Cluster/Density Functional Theory approaches: the case of phenyl radical [O] . Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, -1

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7. Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods [O] . Sangavi Pari, Inger A. Wang, Haizhou Liu, 2017

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Estimation of Rate Constants for Radical Degradation of Aromatic Pollutants by Density Functional Theory

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