Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution.
Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution.
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咪唑在气相、微水合环境和水溶液中的电离。
DOI：
10.1021/jp711476g
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
P. Jungwirth
中科院分区：
文献类型：
--
作者：
B. Jagoda;P. Slavíček;Lukasz Cwiklik;D. Nolting;B. Winter;P. Jungwirth
用从头算和分子动力学方法研究了中性咪唑和阳离子咪唑的水化反应，并用液体微射流中性物的光电子能谱研究了它们的水化反应。计算表明，溶剂的长程极化以及中性和阳离子物种周围第一层水分子的结构差异对确定垂直电离势和绝热电离势的重要性。用非平衡极化连续介质模型计算得到中性咪唑的垂直电离势为8.06 eV，与在pH为10.6的水溶液中实验得到的8.26 eV符合得很好。
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.