Theoretical Study on Thermodynamic Properties and Hydrophilicity of Polychorinated Phenothiazines (PCPTZs)  

作　　者：陈斌媛 张学胜 李定龙 

机构地区：[1]College of Environment and Safety Engineering, Changzhou University

出　　处：《Chinese Journal of Structural Chemistry》2011年第11期1575-1584,共10页结构化学（英文）

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 mmaber 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.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 mmaber 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.

关 键 词：polyehlorinated phenothiazines density functional theory （DFT） number and position of Cl atom substitution （Npcs） thermodynamic property HYDROPHILICITY 

分 类 号：O626.25[理学—有机化学]