Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction.

@article{RodrguezSanz2013EffectOS,
  title={Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction.},
  author={Ana A Rodr{\'i}guez-Sanz and Jorge A. Carrazana-Garc{\'i}a and Enrique M. Cabaleiro-Lago and Jes{\'u}s Rodr{\'i}guez-Otero},
  journal={Journal of molecular modeling},
  year={2013},
  volume={19 5},
  pages={1985-94}
}
A computational study has been performed for studying the characteristics of the interaction of phenol with ammonium and methylammonium cations. The effect of the presence of water molecules has also been considered by microhydrating the clusters with up to three water molecules. Clusters of phenol with ammonium and methylammonium cations present similar characteristics, though ammonium complexes have been found to be more stable than the methylammonium ones. The first water molecule included… CONTINUE READING