Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution
Jazyk angličtina Země Spojené státy americké Médium print-electronic
Typ dokumentu časopisecké články, práce podpořená grantem
PubMed
18335914
DOI
10.1021/jp711476g
Knihovny.cz E-zdroje
- MeSH
- chemické modely MeSH
- imidazoly chemie MeSH
- plyny chemie MeSH
- rozpouštědla chemie MeSH
- roztoky MeSH
- voda chemie MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Názvy látek
- imidazole MeSH Prohlížeč
- imidazoly MeSH
- plyny MeSH
- rozpouštědla MeSH
- roztoky MeSH
- voda 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.
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