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Electronic Fingerprint of the Protonated Imidazole Dimer Probed by X-ray Absorption Spectroscopy
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-01-26 , DOI: 10.1021/acs.jpclett.3c03576
Sambit K Das 1 , Marc-Oliver Winghart 2 , Peng Han 2 , Debkumar Rana 2 , Zhuang-Yan Zhang 2 , Sebastian Eckert 3 , Mattis Fondell 3 , Thomas Schnappinger 1 , Erik T J Nibbering 2 , Michael Odelius 1
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Protons in low-barrier superstrong hydrogen bonds are typically delocalized between two electronegative atoms. Conventional methods to characterize such superstrong hydrogen bonds are vibrational spectroscopy and diffraction techniques. We introduce soft X-ray spectroscopy to uncover the electronic fingerprints for proton sharing in the protonated imidazole dimer, a prototypical building block enabling effective proton transport in biology and high-temperature fuel cells. Using nitrogen core excitations as a sensitive probe for the protonation status, we identify the X-ray signature of a shared proton in the solvated imidazole dimer in a combined experimental and theoretical approach. The degree of proton sharing is examined as a function of structural variations that modify the shape of the low-barrier potential in the superstrong hydrogen bond. We conclude by showing how the sensitivity to the quantum distribution of proton motion in the double-well potential is reflected in the spectral signature of the shared proton.
更新日期:2024-01-26
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