Gas Phase Thermodynamic Properties of Polychlorinated Xanthones Predicted with DFT Method and Cl Substituted Position

作     者：陈建挺 刘辉 费艾莉 程维明 王遵尧 CHEN Jianting;LIU Hui;ALISON Flamm;CHENG Weiming;WANG Zunyao

作者机构：State Key Laboratory of Pollution Control and Resources Reuse School of Environment Nanjing University Nanjing 210093 China School of Environmental and Safety Engineering Jiangsu Polytechnic University Changzhou 213164 China School of Biological and Chemical Engineering Jiaxing University Jiaxing 314001 China U.S. Fulbright Student Grantee School of Social and Behavioral Sciences Nanjing University Nanjing 210093 China Chery Automobile Co. Ltd Wuhu 214006 China 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2010年第18卷第3期

页      面：462-471页

核心收录：

学科分类：081704[工学-应用化学] 080802[工学-电力系统及其自动化] 0808[工学-电气工程] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Supported by the National Natural Science Foundation of China (20977046  20737001) 

主　　题：polychlorinated xanthones density functional theory number and position of Cl atom substitution thermodynamic property relative stability 

摘      要：The gas phase thermodynamic properties of 135 polychlorinated xanthones(PCXTs)are calculated using a combination of quantum mechanical computations performed with the Gaussian 03 program at the B3LYP/6-311G***** is found that the chlorine substitution pattern strongly influences the thermodynamic properties of the *** thermodynamic properties of congeners with the same number of chlorines also depend on the chlorine substitution pattern,especially for ortho-substituted *** congeners with one phenyl ring fully chlorinated are found to be the least stable among the *** effect of the 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 for all 135 PCXT congeners. In addition,the values of molar heat capacities at constant pressure(cp,m)from 200 to 1000 K for PCXT congeners are calculated,and the temperature dependence relation of this parameter is obtained using the least-squares method.