Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory

李加友; 柳红霞; 于红霞; 王遵尧; 王连生

doi:10.1016/S1004-9541(08)60308-0

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Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory

Updated：2026-01-06

- Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory
- Chinese Journal of Chemical Engineering Vol. 17, Issue 6, Pages: 999-1008(2009)
- Affiliations：
  
  1. School of Biological and Chemical Engineering, Jiaxing University,Jiaxing,China,314001
  2. Department of Environment, Nanjing University,Nanjing,China,214007
- Author bio：
- Funds：
- DOI：10.1016/S1004-9541(08)60308-0
  CLC：
- Published：2009
- Accepted：
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LI Jiayou, LIU Hongxia, YU Hongxia, WANG Zunyao, WANG Liansheng. Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory[J]. , 2009, 17(6): 999-1008.
DOI：

LI Jiayou, LIU Hongxia, YU Hongxia, WANG Zunyao, WANG Liansheng. Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory[J]. , 2009, 17(6): 999-1008. DOI： 10.1016/S1004-9541(08)60308-0.

摘要

Abstract

The thermodynamic properties of 135 polybrominated dibenzothiophenes(PBDTs) in the gaseous state at 298.15 K and 1.013×10

are calculated using the density functional theory(the B3LYP/6-311G

) with Gaussian 03.Based on these data

the isodesmic reactions are designed to calculate the standard enthalpy of formation(Δ

) and the standard Gibbs energy of formation(Δ

) of PBDTs.The relations of these thermodynamic parameters with the number and position of bromine substituents(

PBS

) are discussed

and it is found that there exist good correlations between thermodynamic parameters(including heat capacity at constant volume

entropy

enthalpy

free energy

) and NPBS.The relative stability order of PBDT congeners is proposed theoretically b ased on the relative magnitude of their Δ

.In addition

the values of molar heat capacities at constant pressure(

) for PBDT congeners are calculated.

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