Possible oxidative polymerization mechanism of 5,6-dihydroxyindole from ab initio calculations.

@article{Okuda2008PossibleOP,
  title={Possible oxidative polymerization mechanism of 5,6-dihydroxyindole from ab initio calculations.},
  author={Hidekazu Okuda and Kazumasa Wakamatsu and Shosuke Ito and T. Sota},
  journal={The journal of physical chemistry. A},
  year={2008},
  volume={112 44},
  pages={11213-22}
}
The reactivity of 5,6-dihydroxyindole and its major dimers has been studied with the use of a recently proposed general-purpose reactive indicator (Anderson et al. J. Chem. Theory Comput. 2007, 3, 358-374) from ab initio density-functional theory calculations. Theoretical prediction has reasonably explained previously isolated oligomers up to tetramers. The oxidative polymerization is governed by the electron-transfer-controlled reaction. The electrostatic interaction plays a regioselective… CONTINUE READING