Gas-phase structures of solution-phase zwitterions: Charge solvation or salt bridge?

TitleGas-phase structures of solution-phase zwitterions: Charge solvation or salt bridge?
Publication TypeJournal Article
Year of Publication2009
AuthorsM.K Drayss, D. Blunk, J. Oomens, N. Polfer, C. Schmuck, B. Gao, T. Wyttenbach, M.T Bowers, M. Schafer
JournalInternational Journal of Mass Spectrometry
Date PublishedMar
Type of ArticleArticle
ISBN Number1387-3806
Accession NumberISI:000263756000016
Keywordsaction 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



Molecular Dynamics



Alternate TitleInt. J. Mass Spectrom.

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