| Theoretical Study on Thermodynamic Properties and Hydrophilicity of Polychorinated Phenothiazines （PCPTZs） |
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| 引用本文： | 陈斌媛,张学胜,李定龙.Theoretical Study on Thermodynamic Properties and Hydrophilicity of Polychorinated Phenothiazines （PCPTZs）[J].结构化学,2011,30(11):1575-1584. |
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| 作者姓名： | 陈斌媛 张学胜 李定龙 |
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| 作者单位： | College of Environment and Safety Engineering;Changzhou University; |
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| 摘 要： | The thermodynamic properties of 135 polychlorinated phenothiazines (PCPTZs) in the standard state are calculated using a combination of quantum mechanical computations performed with the Gaussian 03 program at the B3LYP/6-311G** level, and their octanol-water partition coefficients (logKow) are calculated based on group contributions. The chlorine substitution pattern strongly influenced the thermodynamic properties and hydrophilicity of the compounds. The thermodynamic properties of congeners also depend on the chlorine substitution pattern. The effect of chlorine substitution pattern is quantitatively studied by considering the number and position of Cl atom substitution (NPCS). The results show that the NPCS model may be used to predict the thermodynamic properties and hydrophilicity for all 135 PCPTZ congeners.
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| 关 键 词： | 热力学性质 氯吩噻嗪 亲水性 量子力学计算 Gaussian logKow 水分配系数 标准状态 |
Theoretical Study on Thermodynamic Properties and Hydrophilicity of Polychorinated Phenothiazines (PCPTZs) |
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| CHEN Bin-Yuan
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ZHANG Xue-Sheng
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LI Ding-Long.Theoretical Study on Thermodynamic Properties and Hydrophilicity of Polychorinated Phenothiazines (PCPTZs)[J].Chinese Journal of Structural Chemistry,2011,30(11):1575-1584. |
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| Authors: | CHEN Bin-Yuan ZHANG Xue-Sheng LI Ding-Long |
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| Institution: | College of Environment and Safety Engineering,Changzhou University, Changzhou 213164, China |
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| Abstract: | The thermodynamic properties of 135 polychlorinated phenothiazines (PCPTZs) in the standard state are calculated using a combination of quantum mechanical computations performed with the Gaussian 03 program at the B3LYP/6-311G** level, and their octanol-water partition coefficients (logKow) are calculated based on group contributions. The chlorine substitution pattern strongly influenced the thermodynamic properties and hydrophilicity of the compounds. The thermodynamic properties of congeners also depend o... |
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| Keywords: | polychlorinated phenothiazines density functional theory (DFT) number and position of Cl atom substitution (NPCS) thermodynamic property hydrophilicity |
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