Unveiling the intermediate hydrated proton in water through vibrational analysis on the 1750 cm−1 signature

Xuanye Yang, Yu Wu, Siyu Deng, Ling Liu (), Hongwei Zhao (), Yi Gao () and Chungen Liu ()
Additional contact information
Xuanye Yang: Nanjing University
Yu Wu: Chinese Academy of Sciences
Siyu Deng: University of Texas at El Paso
Ling Liu: Peking University
Hongwei Zhao: Chinese Academy of Sciences
Yi Gao: Chinese Academy of Sciences
Chungen Liu: Nanjing University

Nature Communications, 2025, vol. 16, issue 1, 1-10

Abstract: Abstract Hydration of proton is the key to understand the acid-base chemistry and biochemical processes, for which the Zundel and Eigen cations have been recognized as the foundation. However, their dominance remains contentious due to the challenge of attributing the infrared signature at ~1750 cm−1, stemming from the theoretical dilemma of balancing structural diversity and solvent fluctuations. Herein, we circumvent this obstacle by devising an integrated approach for computing frequency-specific vibrational vectors via inverse Fourier transform of the vibrational density of states. When applied to aqueous acid, it unveils an additional “Intermediate” configuration, linked to the aforementioned spectral signature, which exhibits a higher population (44%) and longer lifetime (51 fs), compared to Zundel-like (28%, 25 fs) and Eigen-like (28%, 36 fs), benefitting from the local electric field induced by surrounding solvent molecules.

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-025-60794-2 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-60794-2

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-025-60794-2

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().