Exploring the aqueous vertical ionization of organic molecules by molecular simulation and liquid microjet photoelectron spectroscopy.

@article{Tentscher2015ExploringTA,
  title={Exploring the aqueous vertical ionization of organic molecules by molecular simulation and liquid microjet photoelectron spectroscopy.},
  author={Peter R Tentscher and Robert Seidel and Bernd Winter and Jennifer J Guerard and J Samuel Arey},
  journal={The journal of physical chemistry. B},
  year={2015},
  volume={119 1},
  pages={238-56}
}
To study the influence of aqueous solvent on the electronic energy levels of dissolved organic molecules, we conducted liquid microjet photoelectron spectroscopy (PES) measurements of the aqueous vertical ionization energies (VIEaq) of aniline (7.49 eV), veratrole alcohol (7.68 eV), and imidazole (8.51 eV). We also reanalyzed previously reported experimental PES data for phenol, phenolate, thymidine, and protonated imidazolium cation. We then simulated PE spectra by means of QM/MM molecular… CONTINUE READING