Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution
Language English Country United States Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't
PubMed
18335914
DOI
10.1021/jp711476g
Knihovny.cz E-resources
- MeSH
- Models, Chemical MeSH
- Imidazoles chemistry MeSH
- Gases chemistry MeSH
- Solvents chemistry MeSH
- Solutions MeSH
- Water chemistry MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- imidazole MeSH Browser
- Imidazoles MeSH
- Gases MeSH
- Solvents MeSH
- Solutions MeSH
- Water MeSH
Hydration of neutral and cationic imidazole is studied by means of ab initio and molecular dynamics calculations, and by photoelectron spectroscopy of the neutral species in a liquid microjet. The calculations show the importance of long range solvent polarization and of the difference between the structure of water molecules in the first shell around the neutral vs cationic species for determining vertical and adiabatic ionization potentials. The vertical ionization potential of neutral imidazole of 8.06 eV calculated using a nonequilibrium polarizable continuum model agrees well with the value of 8.26 eV obtained experimentally for an aqueous solution at pH 10.6.
References provided by Crossref.org
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