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

陈建挺; 刘辉; 费艾莉; 程维明; 王遵尧

doi:10.1016/S1004-9541(10)60244-3

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

Updated：2026-01-06

- Gas Phase Thermodynamic Properties of Polychlorinated Xanthones Predicted with DFT Method and Cl Substituted Position
- Chinese Journal of Chemical Engineering Vol. 18, Issue 3, Pages: 462-471(2010)
- Affiliations：
  
  1. State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University,Nanjing,China,210093
  2. School of Environmental and Safety Engineering, Jiangsu Polytechnic University,Changzhou,China,213164
  3. School of Biological and Chemical Engineering, Jiaxing University,Jiaxing,China,314001
  4. .S.Fulbright Student Grantee, School of Social and Behavioral Sciences, Nanjing University, Nanjing,U,China,210093
  5. Chery Automobile Co., Ltd,Wuhu,China,214006
- Author bio：
- Funds：
- DOI：10.1016/S1004-9541(10)60244-3
  CLC：
- Published：2010
- Accepted：
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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.
DOI：

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. DOI： 10.1016/S1004-9541(10)60244-3.

摘要

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(

PCS

).The results show that the

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(

)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.

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