Structures, reductive dechlorination, and electron affinities of selected polychlorinated dibenzo-p-dioxins: density functional theory study.

@article{Zhao2007StructuresRD,
  title={Structures, reductive dechlorination, and electron affinities of selected polychlorinated dibenzo-p-dioxins: density functional theory study.},
  author={Ya-Ying Zhao and Fu-Ming Tao and Eddy Y Zeng},
  journal={The journal of physical chemistry. A},
  year={2007},
  volume={111 45},
  pages={11638-44}
}
Density functional theory calculations were performed to obtain the structures, vertical electron affinities, and adiabatic affinities of 15 polychlorinated dibenzo-p-dioxins (PCDDs), including several extremely toxic congeners. A three-parameter hybrid density functional, B3LYP, was utilized with two different basis sets, 6-311G(d,p) and 6-311+G(2d,2p). The optimized structures of all PCDDs under consideration were planar, while all corresponding anions attained nonplanar geometries. One of… CONTINUE READING