Setschenow Constant Prediction Based on the IEF-PCM Calculations
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- 作者：Xinliang Yu ; Ruqin Yu
- 刊名：Industrial & Engineering Chemistry Research
- 出版年：2013
- 出版时间：August 14, 2013
- 年：2013
- 卷：52
- 期：32
- 页码：11182-11188
- 全文大小：322K
- 年卷期：v.52,no.32(August 14, 2013)
- ISSN：1520-5045
文摘
The Setschenow constant Ksalt of a compound in NaCl solution is an important parameter. The solvent environment influences the geometries, energies, charge distributions, and other properties of solutes. The integral equation formalism polarizable continuum model (IEF-PCM) for solvent effects was used to optimize molecular geometries with the density functional theory method combined with Becke鈥檚 three-parameter hybrid functional and Lee鈥揧ang鈥揚arr鈥檚 gradient-corrected correlation functional at 6-31G(d) level. Single-point energy calculations and natural bond orbital analyses were carried out with the same method. After 1672 molecular descriptors generation, four descriptors were selected to develop models for Ksalt of 101 organic compounds, by using the genetic algorithm method together with multiple linear regression (MLR) technique. The optimal MLR and support vector machine models of Ksalt have the mean root-mean-square errors of 0.0287 and 0.0227, respectively. Compared with previous models, the two models in this work have better predictive performance. Results of the study suggest that calculating molecular descriptors from IEF-PCM to predict the Setschenow constants Ksalt of organic compounds in NaCl solution is feasible.