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

›› 2010, Vol. 18 ›› Issue (3): 462-471.

• THERMODYNAMICS AND CHEMICAL ENGINEERING DATA • Previous Articles Next Articles

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

CHEN Jianting^1,2, LIU Hui³, ALISON Flamm⁴, CHENG Weiming⁵, WANG Zunyao¹

1. State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing 210093, China;
2. School of Environmental and Safety Engineering, Jiangsu Polytechnic University, Changzhou 213164, China;
3. School of Biological and Chemical Engineering, Jiaxing University, Jiaxing 314001, China;
4. U.S.Fulbright Student Grantee, School of Social and Behavioral Sciences, Nanjing University, Nanjing 210093, China;
5. Chery Automobile Co., Ltd, Wuhu 214006, China

Received:2009-11-19 Revised:2010-04-25 Online:2010-06-28 Published:2010-06-28
Supported by:
Supported by the National Natural Science Foundation of China(20977046,20737001)

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

陈建挺^1,2, 刘辉³, 费艾莉⁴, 程维明⁵, 王遵尧¹

1. State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing 210093, China;
2. School of Environmental and Safety Engineering, Jiangsu Polytechnic University, Changzhou 213164, China;
3. School of Biological and Chemical Engineering, Jiaxing University, Jiaxing 314001, China;
4. U.S.Fulbright Student Grantee, School of Social and Behavioral Sciences, Nanjing University, Nanjing 210093, China;
5. Chery Automobile Co., Ltd, Wuhu 214006, China

通讯作者: WANG Zunyao,E-mail:wangzun315cn@163.com
基金资助:
Supported by the National Natural Science Foundation of China(20977046,20737001)

Abstract

Abstract: 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^** level.It is found that the chlorine substitution pattern strongly influences the thermodynamic properties of the compounds.The thermodynamic properties of congeners with the same number of chlorines also depend on the chlorine substitution pattern,especially for ortho-substituted congeners.PCXT congeners with one phenyl ring fully chlorinated are found to be the least stable among the analogues.The effect of the chlorine substitution pattern is quantitatively studied by considering the number and position of Cl atom substitution(N_PCS).The results show that the N_PCS 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(c_p,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.

Key words: 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^** level.It is found that the chlorine substitution pattern strongly influences the thermodynamic properties of the compounds.The thermodynamic properties of congeners with the same number of chlorines also depend on the chlorine substitution pattern,especially for ortho-substituted congeners.PCXT congeners with one phenyl ring fully chlorinated are found to be the least stable among the analogues.The effect of the chlorine substitution pattern is quantitatively studied by considering the number and position of Cl atom substitution(N_PCS).The results show that the N_PCS 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(c_p,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.

关键词: polychlorinated xanthones, density functional theory, number and position of Cl atom substitution, thermodynamic property, relative stability

CHEN Jianting, LIU Hui, ALISON Flamm, CHENG Weiming, WANG Zunyao. Gas Phase Thermodynamic Properties of Polychlorinated Xanthones Predicted with DFT Method and Cl Substituted Position[J]. , 2010, 18(3): 462-471.

陈建挺, 刘辉, 费艾莉, 程维明, 王遵尧. Gas Phase Thermodynamic Properties of Polychlorinated Xanthones Predicted with DFT Method and Cl Substituted Position[J]. , 2010, 18(3): 462-471.

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

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

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