Binding energies of water to lithiated valine: formation of solution-phase structure in vacuo

Journal of the American Society for Mass Spectrometry
A S Lemoff, E R Williams

Abstract

Dissociation kinetics for loss of a water molecule from hydrated ions of lithiated valine, alanine ethyl ester and betaine are determined using blackbody infrared radiative dissociation at temperatures between -60 and 110 degrees C. From master equation modeling of these data, values of the threshold dissociation energy are obtained for clusters containing one through three water molecules. By comparing the values for valine with its two isomers, one a model for the nonzwitterion structure, the other a model for the zwitterion structure, information about the structure of valine in these hydrated clusters is inferred. Structures, relative energies, and water binding energies for these ions are also calculated at the B3LYP/6-31++G** level of theory. With one water molecule, both experiment and theory indicate that valine is not a zwitterion and that the lithium ion coordinates with the amino nitrogen and the carbonyl oxygen (NO coordinated) and the water molecule interacts directly with the lithium ion. With two water molecules, the zwitterion and nonzwitterion structures are nearly isoenergetic, but the experiment clearly indicates a NO-coordinated nonzwitterion structure. With three water molecules, both the experimental data ...Continue Reading

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Citations

Sep 6, 2007·Analytical and Bioanalytical Chemistry·E D RaczyńskaM Szelag
Sep 29, 2011·Journal of the American Society for Mass Spectrometry·Henryk Wincel
Oct 12, 2007·Journal of the American Society for Mass Spectrometry·Henryk Wincel
Jun 17, 2008·Journal of the American Society for Mass Spectrometry·Henryk Wincel
Aug 10, 2012·Chemical Reviews·Michael Meot-Ner Mautner
May 18, 2010·Journal of the American Chemical Society·James S PrellEvan R Williams
Mar 19, 2009·Journal of the American Chemical Society·Bing GaoMichael T Bowers
May 8, 2010·Physical Chemistry Chemical Physics : PCCP·Jean Ann WyerRichard A J O'Hair
Jul 8, 2010·Physical Chemistry Chemical Physics : PCCP·Sha Joshua Ye, P B Armentrout
Nov 30, 2006·Annual Review of Physical Chemistry·Thomas Wyttenbach, Michael T Bowers
Jan 18, 2014·Journal of the American Society for Mass Spectrometry·Dong Hun NohHugh I Kim
Jun 28, 2014·Journal of the American Chemical Society·Terrence M ChangEvan R Williams
Mar 10, 2016·Chemical Reviews·M T Rodgers, P B Armentrout
Jul 25, 2009·Journal of the American Chemical Society·James S PrellEvan R Williams
Sep 7, 2013·Journal of the American Chemical Society·Terrence M ChangEvan R Williams
Feb 26, 2009·Mass Spectrometry Reviews·Nick C Polfer, Jos Oomens
Mar 2, 2011·Organic & Biomolecular Chemistry·Ellie Jung-Hwa YooRichard A J O'Hair
May 10, 2005·Journal of Mass Spectrometry : JMS
Sep 22, 2007·Journal of Molecular Graphics & Modelling·Wichien Sang-Aroon, Vithaya Ruangpornvisuti
Jul 13, 2006·The Journal of Physical Chemistry. a·Andrew S LemoffEvan R Williams
Jul 17, 2009·The Journal of Physical Chemistry. B·Bing GaoMichael T Bowers
Jun 22, 2010·The Journal of Physical Chemistry. B·J LarruceaJ M Ugalde
Nov 23, 2006·Journal of the American Chemical Society·Dengfeng LiuMichael T Bowers
Mar 11, 2006·The Journal of Physical Chemistry. a·Andrew S LemoffEvan R Williams
Jan 19, 2006·Journal of the American Chemical Society·Anthi KamariotisThomas R Rizzo
Feb 2, 2008·The Journal of Physical Chemistry. B·Catherine MichauxDenis Jacquemin
Jun 15, 2007·The Journal of Physical Chemistry. a·Henryk Wincel
Jul 21, 2005·Journal of the American Chemical Society·Andrew S LemoffEvan R Williams

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