Infrared Population Transfer Spectroscopy of Cryo-Cooled Ions: Quantitative Tests of the Effects of Collisional Cooling on the Room Temperature Conformer Populations

The Journal of Physical Chemistry. a
Christopher P HarrilalTimothy S Zwier

Abstract

The single-conformation spectroscopy and infrared-induced conformational isomerization of a model protonated pentapeptide [YGPAA + H]+is studied under cryo-cooled conditions in the gas phase. Building on recent results ( DeBlase , A. F. ; J. Am. Chem. Soc. 2017 , 139 , 5481 - 5493 ), firm assignments are established for the presence of two conformer families with distinct infrared and ultraviolet spectra, using IR-UV depletion spectroscopy. Families (A and B) share a similar structure near the N-terminus but differ in the way that the C-terminal COOH group configures itself (cis versus trans) in forming H-bonds with the peptide backbone. Infrared population transfer (IR-PT) spectroscopy is used to study the IR-induced conformational isomerization following single-conformer infrared excitation. IR-induced isomerization is accomplished in both directions (A → B and B → A) in the hydride stretch region and is used to determine fractional abundances for the two conformer families (FA= 0.65 ± 0.04, FB= 0.35 ± 0.04, 2σ error bars). The time scale for collisional cooling of the room-temperature ions to Tvib= 10 K by cold helium in the octupole trap is established as 1.0 ms. Key stationary points on the isomerization potential energy s...Continue Reading

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Citations

Oct 8, 2020·Proceedings of the National Academy of Sciences of the United States of America·Nan YangMark A Johnson
Mar 19, 2019·Journal of the American Chemical Society·Daniel A ThomasGert von Helden
Oct 14, 2021·The Journal of Physical Chemistry. a·Christopher P HarrilalTimothy S Zwier

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