Gas-phase structures of solution-phase zwitterions: Charge solvation or salt bridge?
Gas-phase structures of solution-phase zwitterions: Charge solvation or salt bridge?
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DOI：
10.1016/j.ijms.2008.12.011
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发表时间：
2009-03-15
影响因子：
1.8
通讯作者：
Schaefer, Mathias
中科院分区：
文献类型：
--
作者：
Drayss, Miriam K.;Blunk, Dirk;Schaefer, Mathias
钠和锂加合离子的合成胍羰基吡咯衍生物在气相中进行检查。使用波长可调谐自由电子激光器（FEL）进行红外（1400-1800 cm（-1））光解离光谱实验。的光解离光谱进行比较，计算的红外光谱的结构确定的理论。所有获得的光解离光谱是惊人的相似，表明所有的离子采用类似的气相结构。此外，用离子迁移率质谱法（IMS）检查相应的钠加合物离子。虽然计算工作成功地找到了一个电荷溶剂化的构象相匹配的光解离光谱和IMS数据，预测的全球最低是盐桥结构。(C)2008 Elsevier B. V.保留所有权利。
Sodium and lithium adduct ions of a synthetic guanidiniocarbonylpyrrole-derivative are examined in the gas phase. A wavelength tunable free electron laser (FEL) was used for photo-dissociation spectroscopy experiments in the infrared (1400-1800 cm(-1)). The photo-dissociation spectra are compared to calculated IR spectra of structures identified by theory. All photo-dissociation spectra acquired are strikingly similar, indicating that all ions adopt analogous gas-phase structures. Additionally, the respective sodium adduct ions were examined with ion mobility mass spectrometry (IMS). Although computational efforts succeeded in finding a charge solvated conformer that matched both the photo-dissociation spectra and the IMS data, the predicted global minimum was a salt-bridge structure. (C) 2008 Elsevier B.V. All rights reserved.