用密度泛函理论研究多溴二苯并噻吩的热力学性质(英文)

作者：李加友; 柳红霞; 于红霞; 王遵尧; 王连生

来源：Chinese Journal of Chemical Engineering, 2009, 17(06): 999-1008.

• polybrominated dibenzothiophenes
• density functional theory
• method of position of substituted Br atom
• thermodynamic parameters
• relative stability polybrominated dibenzothiophenes
• relative stability

The thermodynamic properties of 135 polybrominated dibenzothiophenes(PBDTs) in the gaseous state at 298.15 K and 1.013×105 Pa,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 ent...

• 单位
  南京大学