Ionization of Imidazole in the Gas Phase, Microhydrated Environments, and in Aqueous Solution
| Autor: | Petr Slavíček, Pavel Jungwirth, Lukasz Cwiklik, Barbara Jagoda-Cwiklik, Bernd Winter, Dirk Nolting |
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| Rok vydání: | 2008 |
| Předmět: |
Aqueous solution
Inorganic chemistry Imidazoles Ab initio Water Polarizable continuum model Solutions chemistry.chemical_compound Molecular dynamics Models Chemical chemistry Chemical physics Ionization Solvents Physics::Atomic and Molecular Clusters Molecule Imidazole Gases Physics::Chemical Physics Physical and Theoretical Chemistry Ionization energy |
| Zdroj: | The Journal of Physical Chemistry A. 112:3499-3505 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp711476g |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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