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Title: Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine

Abstract

The effects of tagging protonated glycine with either He or between 1 and 14 H{sub 2} molecules on the infrared photodissociation spectra and the ion structure were investigated. Differences in the IR spectra with either a single He atom or H{sub 2} molecule attached indicate that even a single H{sub 2} molecule can affect the frequencies of some vibrational bands of this simple ion. The protonation site is the preferred location of the tag with He and with up to two H{sub 2} molecules, but evidence for H{sub 2} attachment to the hydrogen atom of the uncharged carboxylic acid is observed for ions tagged with three or more H{sub 2} molecules. This results in a 55 cm{sup −1} red shift in the carboxylic acid OH stretch, and evidence for some structural isomers where the hydrogen bond between the protonated nitrogen and the carbonyl oxygen is partially broken; as a result H{sub 2} molecules attached to this site are observed. These results are supported by theory, which indicates that H{sub 2} molecules can effectively break this weak hydrogen bond with three or more H{sub 2} molecules. These results indicate that large spectral shifts as a result of H{sub 2} molecules attachingmore » to sites remote from the charge can occur and affect stretching frequencies as a result of charge transfer, and that tagging with multiple H{sub 2} molecules can change the structure of the ion itself.« less

Authors:
Publication Date:
OSTI Identifier:
22489574
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CARBONYLS; DISSOCIATION; GLYCINE; HELIUM; HYDROGEN; INFRARED SPECTRA; IONS; ISOMERS; MOLECULES; NITROGEN; OXYGEN; PHOTOLYSIS; VIBRATIONAL STATES

Citation Formats

Masson, Antoine, Rizzo, Thomas R., E-mail: erw@berkeley.edu, E-mail: thomas.rizzo@epfl.ch, and Williams, Evan R., E-mail: erw@berkeley.edu, E-mail: thomas.rizzo@epfl.ch. Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine. United States: N. p., 2015. Web. doi:10.1063/1.4930196.
Masson, Antoine, Rizzo, Thomas R., E-mail: erw@berkeley.edu, E-mail: thomas.rizzo@epfl.ch, & Williams, Evan R., E-mail: erw@berkeley.edu, E-mail: thomas.rizzo@epfl.ch. Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine. United States. https://doi.org/10.1063/1.4930196
Masson, Antoine, Rizzo, Thomas R., E-mail: erw@berkeley.edu, E-mail: thomas.rizzo@epfl.ch, and Williams, Evan R., E-mail: erw@berkeley.edu, E-mail: thomas.rizzo@epfl.ch. 2015. "Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine". United States. https://doi.org/10.1063/1.4930196.
@article{osti_22489574,
title = {Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine},
author = {Masson, Antoine and Rizzo, Thomas R., E-mail: erw@berkeley.edu, E-mail: thomas.rizzo@epfl.ch and Williams, Evan R., E-mail: erw@berkeley.edu, E-mail: thomas.rizzo@epfl.ch},
abstractNote = {The effects of tagging protonated glycine with either He or between 1 and 14 H{sub 2} molecules on the infrared photodissociation spectra and the ion structure were investigated. Differences in the IR spectra with either a single He atom or H{sub 2} molecule attached indicate that even a single H{sub 2} molecule can affect the frequencies of some vibrational bands of this simple ion. The protonation site is the preferred location of the tag with He and with up to two H{sub 2} molecules, but evidence for H{sub 2} attachment to the hydrogen atom of the uncharged carboxylic acid is observed for ions tagged with three or more H{sub 2} molecules. This results in a 55 cm{sup −1} red shift in the carboxylic acid OH stretch, and evidence for some structural isomers where the hydrogen bond between the protonated nitrogen and the carbonyl oxygen is partially broken; as a result H{sub 2} molecules attached to this site are observed. These results are supported by theory, which indicates that H{sub 2} molecules can effectively break this weak hydrogen bond with three or more H{sub 2} molecules. These results indicate that large spectral shifts as a result of H{sub 2} molecules attaching to sites remote from the charge can occur and affect stretching frequencies as a result of charge transfer, and that tagging with multiple H{sub 2} molecules can change the structure of the ion itself.},
doi = {10.1063/1.4930196},
url = {https://www.osti.gov/biblio/22489574}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 10,
volume = 143,
place = {United States},
year = {Mon Sep 14 00:00:00 EDT 2015},
month = {Mon Sep 14 00:00:00 EDT 2015}
}