| Autor: |
Liu, Chang, Le Blanc, J. C. Yves, Shields, Jefry, Janiszewski, John S., Ieritano, Christian, Ye, Gene F., Hawes, Gillian F., Hopkins, W. Scott, Campbell, J. Larry |
| Předmět: |
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| Zdroj: |
Analyst; 10/21/2015, Vol. 140 Issue 20, p6897-6903, 7p |
| Abstrakt: |
Understanding the mechanisms and energetics of ion solvation is critical in many scientific areas. Here, we present a methodlogy for studying ion solvation using differential mobility spectrometry (DMS) coupled to mass spectrometry. While in the DMS cell, ions experience electric fields established by a high frequency asymmetric waveform in the presence of a desired pressure of water vapor. By observing how a specific ion's behavior changes between the high- and low-field parts of the waveform, we gain knowledge about the aqueous microsolvation of that ion. In this study, we applied DMS to investigate the aqueous microsolvation of protonated quinoline-based drug candidates. Owing to their low binding energies with water, the clustering propensity of 8-substituted quinolinium ions was less than that of the 6- or 7-substituted analogues. We attribute these differences to the steric hinderance presented by subtituents in the 8-position. In addition, these experimental DMS results were complemented by extensive computational studies that determined cluster structures and relative thermodynamic stabilities. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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