|Title||Gas-phase structures of solution-phase zwitterions: Charge solvation or salt bridge?|
|Publication Type||Journal Article|
|Year of Publication||2009|
|Authors||M.K Drayss, D. Blunk, J. Oomens, N. Polfer, C. Schmuck, B. Gao, T. Wyttenbach, M.T Bowers, M. Schafer|
|Journal||International Journal of Mass Spectrometry|
|Type of Article||Article|
|Keywords||action spectroscopy, AMINO-ACIDS, COMPLEXES, Gas-phase ion structure, INFRARED-SPECTROSCOPY, Ion mobility-MS, IONS, Mass spectrometry, molecular modeling, Photo|
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.
|URL||<Go to ISI>://000263756000016|
|Alternate Title||Int. J. Mass Spectrom.|
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