Infrared Multiple Photon Dissociation Spectroscopy of Potassiated Proline

TitleInfrared Multiple Photon Dissociation Spectroscopy of Potassiated Proline
Publication TypeJournal Article
Year of Publication2008
AuthorsM.K Drayss, D. Blunk, J. Oomens, M. Schafer
JournalJournal of Physical Chemistry A
Volume112
Number47
Pagination11972-11974
Date PublishedNov
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberISI:000261056300003
KeywordsAMINO-ACIDS, ARGININE, COMPLEXES, GAS-PHASE CONFORMATION, ION, MASS-SPECTROMETRY, METAL CATION SIZE, NA+ AFFINITIES, SERINE, ZWITTERION
Abstract

The structure of proline in [proline + K](+) has been investigated in the gas phase using high level DFT and MP2 calculations and infrared photo dissociation spectroscopy with a free electron laser (FELIX). The respective FELIX spectrum of [proline + K](+) matches convincingly the calculated spectra of two structurally closely related and nearly iso-energetic zwitterionic salt bridge (SB) structures. An additional unresolved band at similar to 1725 cm(-1) matching with the characteristic CO stretching mode of charge solvation (CS) structures points toward the presence of a minor population of these conformers of proline in [proline + K](+). However, theory predicts a significant energy gap of 18.9 kJmol(-1) (B3LYP/6-311++G(2d,2p)) or 15.6 kJ mol(-1) (MP2) between the lowest CS conformer of proline and the clearly favored SB structure.

URL<Go to ISI>://000261056300003
Division

GUTHz

Department

Molecular Dymanics

PID

5fedb1c8569a7f46c5a1c7caf2beda5b

Alternate TitleJ. Phys. Chem. A

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