Ionization of Aqueous Cations: Photoelectron Spectroscopy and ab Initio Calculations of Protonated Imidazole

Ionization of Aqueous Cations: Photoelectron Spectroscopy and ab Initio Calculations of Protonated Imidazole

Photoelectron spectroscopy and ab initio calculations employing a nonequilibrium polarizable continuum model were employed for determining the vertical ionization potential of aqueous protonated imidazole. The experimental value of 8.96 eV is in in excellent agreement with calculations, which also p...

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Veröffentlicht in:The journal of physical chemistry. B 2008-06, Vol.112 (25), p.7355-7358
Hauptverfasser: Jagoda-Cwiklik, Barbara, Slavíček, Petr, Nolting, Dirk, Winter, Bernd, Jungwirth, Pavel
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container_issue 25
container_start_page 7355
container_title The journal of physical chemistry. B
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creator Jagoda-Cwiklik, Barbara
Slavíček, Petr
Nolting, Dirk
Winter, Bernd
Jungwirth, Pavel
description Photoelectron spectroscopy and ab initio calculations employing a nonequilibrium polarizable continuum model were employed for determining the vertical ionization potential of aqueous protonated imidazole. The experimental value of 8.96 eV is in in excellent agreement with calculations, which also perform quantitatively for ionization of aqueous alkali cations as benchmark species. The present results show that protonation of imidazole increases its vertical ionization potential up in water by 0.7 eV, which is significantly larger than the resolution of the experiment or the error of the calculation. This combined experimental and computational approach may open the possibility for quantitatively analyzing the protonation state of histidine, of which imidazole is the titratable side chain group, in aqueous peptides and proteins.
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title Ionization of Aqueous Cations: Photoelectron Spectroscopy and ab Initio Calculations of Protonated Imidazole
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