Determination of Ozonization Reaction Rate Constants of Aromatic Pollutants and QSAR Study
2010
Jiang, Jian Lin | Yue, Xiang An | Chen, Qiu Fen | Gao, Zhen
Rate constants of ozone with 39 aromatic compounds in aqueous solution were determined at 298 K. And optimized calculation was carried out at B3LYP/6-311G** level with DFT method. 10 molecular parameters obtained from calculations were selected as the descriptors to establish QSAR models for predicting the rate constants. These descriptors include structural, electronic and thermodynamic parameters. The optimum model was −logk′ = 4.656 + 0.015CMA-1.684E LUMO−3.057qH⁺, of which square regression coefficient R ² = 0.791, standard deviation SD = 0.126. Stability of the model was checked by leave-one-out cross-validation and variation inflation factor. The QSAR model showed that the main contribution to degradation was the CMA parameter.
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