Electronic effects on O-H proton dissociation energies of phenolic cation radicals: a DFT study.

@article{Zhang2002ElectronicEO,
  title={Electronic effects on O-H proton dissociation energies of phenolic cation radicals: a DFT study.},
  author={Hong-Yu Zhang and You-min Sun and Xiu-Li Wang},
  journal={The Journal of organic chemistry},
  year={2002},
  volume={67 8},
  pages={
          2709-12
        }
}
The electronic effects on O-H proton dissociation energies (PDEs) of para- and meta-substituted phenolic cation radicals have been investigated by density functional theory (DFT) using B3LYP function on a 6-31G(d, p) basis set. The calculation results indicate that electron-donating groups raise the O-H PDE and electron-withdrawing groups reduce the parameter, which are opposite to the electronic effects on O-H bond dissociation energies (BDEs). In addition, the electronic effects on O-H PDE… CONTINUE READING

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