A diradical mechanism for the addition of F2 to ethene: a density functional theory study.

@article{Wang2004ADM,
  title={A diradical mechanism for the addition of F2 to ethene: a density functional theory study.},
  author={Bing-wu Wang and Leong Kit Chan and Suk Ping Chan and Zhi-da Chen and Zheng Liu},
  journal={The Journal of chemical physics},
  year={2004},
  volume={120 20},
  pages={
          9467-72
        }
}
The long disputed mechanism for the F(2) addition to ethene is elucidated by density functional theory calculations. With hybrid functionals and a large basis set, DFT provides an excellent description for the dissociation of ground state F(2), and a reasonable account for the F(2)...C(2)H(4) van der Waals complex, which makes it possible for the modeling of reactions between elemental fluorine and organic molecules. The attack of F(2) on ethene first produces a diradical intermediate, which… CONTINUE READING
BETA

Similar Papers

Topics from this paper.