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Title: Accessing the Vibrational Signatures of Amino Acid Ions Embedded in Water Clusters

We present an infrared predissociation (IRPD) study of microsolvated GlyH +(H 2O) n and GlyH +(D 2O) n clusters, formed inside of a cryogenic ion trap via condensation of H 2O or D 2O onto the protonated glycine ions. The resulting IRPD spectra, showing characteristic O–H and O–D stretches, indicate that H/D exchange reactions are quenched when the ion trap is held at 80 K, minimizing the presence of isotopomers. Comparisons of GlyH +(H 2O) n and GlyH +(D 2O) n spectra clearly highlight and distinguish the vibrational signatures of the water solvent molecules from those of the core GlyH + ion, allowing for quick assessment of solvation structures. Without the aid of calculations, we can already infer solvation motifs and the presence of multiple conformations. Furthermore, the use of a cryogenic ion trap to cluster solvent molecules around ions of interest and control H/D exchange reactions is broadly applicable and should be extendable to studies of more complex peptidic ions in large solvated clusters.
Authors:
 [1] ;  [1] ; ORCiD logo [1]
  1. Univ. of Wisconsin-Madison, Madison, WI (United States)
Publication Date:
Grant/Contract Number:
SC0010326
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 9; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Research Org:
Univ. of Wisconsin-Madison, Madison, WI (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1434670

Voss, Jonathan M., Fischer, Kaitlyn C., and Garand, Etienne. Accessing the Vibrational Signatures of Amino Acid Ions Embedded in Water Clusters. United States: N. p., Web. doi:10.1021/acs.jpclett.8b00738.
Voss, Jonathan M., Fischer, Kaitlyn C., & Garand, Etienne. Accessing the Vibrational Signatures of Amino Acid Ions Embedded in Water Clusters. United States. doi:10.1021/acs.jpclett.8b00738.
Voss, Jonathan M., Fischer, Kaitlyn C., and Garand, Etienne. 2018. "Accessing the Vibrational Signatures of Amino Acid Ions Embedded in Water Clusters". United States. doi:10.1021/acs.jpclett.8b00738.
@article{osti_1434670,
title = {Accessing the Vibrational Signatures of Amino Acid Ions Embedded in Water Clusters},
author = {Voss, Jonathan M. and Fischer, Kaitlyn C. and Garand, Etienne},
abstractNote = {We present an infrared predissociation (IRPD) study of microsolvated GlyH+(H2O)n and GlyH+(D2O)n clusters, formed inside of a cryogenic ion trap via condensation of H2O or D2O onto the protonated glycine ions. The resulting IRPD spectra, showing characteristic O–H and O–D stretches, indicate that H/D exchange reactions are quenched when the ion trap is held at 80 K, minimizing the presence of isotopomers. Comparisons of GlyH+(H2O)n and GlyH+(D2O)n spectra clearly highlight and distinguish the vibrational signatures of the water solvent molecules from those of the core GlyH+ ion, allowing for quick assessment of solvation structures. Without the aid of calculations, we can already infer solvation motifs and the presence of multiple conformations. Furthermore, the use of a cryogenic ion trap to cluster solvent molecules around ions of interest and control H/D exchange reactions is broadly applicable and should be extendable to studies of more complex peptidic ions in large solvated clusters.},
doi = {10.1021/acs.jpclett.8b00738},
journal = {Journal of Physical Chemistry Letters},
number = ,
volume = 9,
place = {United States},
year = {2018},
month = {4}
}