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Peer-reviewedCC BY-NC-NDThe journal of physical chemistry letters

Revealing Spectral Characteristics of Shared Protons in Deprotonated Glutamic Acid Using Cryogenic Ion Trap Spectroscopy and Anharmonic Calculations.

  • Jun-Hao Yu1
  • Shotaro Yoshikawa1
  • Qian-Rui Huang2
  • Keisuke Hirata1
  • Daniel M Neumark3,4
  • Jer-Lai Kuo2,5,6,7
  • Shun-Ichi Ishiuchi1
7 affiliations
  1. 1Department of Chemistry, School of Science, Institute of Science Tokyo, Tokyo152-8550, Japan.
  2. 2Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei10617, Taiwan.
  3. 3Department of Chemistry, University of California, Berkeley, California94720, United States.
  4. 4Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California94720, United States.
  5. 5International Graduate Program of Molecular Science and Technology (NTU-MST), National Taiwan University, Taipei10617, Taiwan.
  6. 6Department of Chemistry, National Tsing Hua University, Hsinchu30013, Taiwan.
  7. 7Physics Division, National Center for Theoretical Sciences, Taipei10617, Taiwan.
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Abstract

Shared protons in dicarboxylate motifs are essential biological components. Infrared (IR) spectroscopy is the premier tool to probe the OHO vibrations defining these structures, as vibrational frequencies directly reflect the underlying potential surface. Previously, infrared multiple photon dissociation (IRMPD) studies of deprotonated glutamic acid showed broad features, but their origin─thermal effects, multiple conformers, or intrinsic anharmonicity─remained unknown. To gain a better understanding, we utilized cryogenic ion spectroscopy at 4 K. We discovered that despite a single shared-proton conformer being dominant, broadband features persist, disappearing only upon deuteration. High-dimensional anharmonic calculations (27 modes) show that the OHO vibration is extensively coupled to combination bands and overtones of numerous low-frequency modes (700-1200 cm-1). This demonstrates that shared proton motion is intrinsically linked to the dynamics of the entire molecule rather than being an isolated vibration.

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Cite

BibTeXRIS
BibTeX
@article{yu2026revealing,
  title = {{Revealing Spectral Characteristics of Shared Protons in Deprotonated Glutamic Acid Using Cryogenic Ion Trap Spectroscopy and Anharmonic Calculations.}},
  author = {Jun-Hao Yu and Shotaro Yoshikawa and Qian-Rui Huang and Keisuke Hirata and Daniel M Neumark and Jer-Lai Kuo and Shun-Ichi Ishiuchi},
  journal = {The journal of physical chemistry letters},
  year = {2026},
  month = sep,
  doi = {10.1021/acs.jpclett.6c02479},
  url = {https://europepmc.org/article/MED/42915478},
  note = {CC BY-NC-ND},
}
RIS
TY  - JOUR
TI  - Revealing Spectral Characteristics of Shared Protons in Deprotonated Glutamic Acid Using Cryogenic Ion Trap Spectroscopy and Anharmonic Calculations.
AU  - Jun-Hao Yu
AU  - Shotaro Yoshikawa
AU  - Qian-Rui Huang
AU  - Keisuke Hirata
AU  - Daniel M Neumark
AU  - Jer-Lai Kuo
AU  - Shun-Ichi Ishiuchi
PY  - 2026
DA  - 2026/09/01
JO  - The journal of physical chemistry letters
DO  - 10.1021/acs.jpclett.6c02479
UR  - https://europepmc.org/article/MED/42915478
AB  - Shared protons in dicarboxylate motifs are essential biological components. Infrared (IR) spectroscopy is the premier tool to probe the OHO vibrations defining these structures, as vibrational frequencies directly reflect the underlying potential surface. Previously, infrared multiple photon dissociation (IRMPD) studies of deprotonated glutamic acid showed broad features, but their origin─thermal effects, multiple conformers, or intrinsic anharmonicity─remained unknown. To gain a better understanding, we utilized cryogenic ion spectroscopy at 4 K. We discovered that despite a single shared-proton conformer being dominant, broadband features persist, disappearing only upon deuteration. High-dimensional anharmonic calculations (27 modes) show that the OHO vibration is extensively coupled to combination bands and overtones of numerous low-frequency modes (700-1200 cm-1). This demonstrates that shared proton motion is intrinsically linked to the dynamics of the entire molecule rather than being an isolated vibration.
SN  - 1948-7185
ER  -