Computational studies on electron and proton transfer in phenol-imidazole-base triads

@article{Yan2010ComputationalSO,
  title={Computational studies on electron and proton transfer in phenol-imidazole-base triads},
  author={Shihai Yan and Sunwoo Kang and Tomoyuki Hayashi and Shaul Mukamel and Jin Yong Lee},
  journal={Journal of computational chemistry},
  year={2010},
  volume={31 2},
  pages={393-402}
}
The electron and proton transfer in phenol-imidazole-base systems (base = NH(2)(-) or OH(-)) were investigated by density-functional theory calculations. In particular, the role of bridge imidazole on the electron and proton transfer was discussed in comparison with the phenol-base systems (base = imidazole, H(2)O, NH(3), OH(-), and NH(2)(-)). In the gas phase phenol-imidazole-base system, the hydrogen bonding between the phenol and the imidazole is classified as short strong hydrogen bonding… CONTINUE READING