Infrared and NMR Spectroscopic Fingerprints of the Asymmetric H7 + O3 Complex in Solution
dc.bibliographicCitation.firstPage | 716 | eng |
dc.bibliographicCitation.issue | 8 | eng |
dc.bibliographicCitation.journalTitle | ChemPhysChem : a European journal of physical chemistry and chemical physics | eng |
dc.bibliographicCitation.lastPage | 725 | eng |
dc.bibliographicCitation.volume | 22 | eng |
dc.contributor.author | Kozari, Eve | |
dc.contributor.author | Sigalov, Mark | |
dc.contributor.author | Pines, Dina | |
dc.contributor.author | Fingerhut, Benjamin P. | |
dc.contributor.author | Pines, Ehud | |
dc.date.accessioned | 2022-01-14T07:42:09Z | |
dc.date.available | 2022-01-14T07:42:09Z | |
dc.date.issued | 2021 | |
dc.description.abstract | Infrared (IR) absorption in the 1000-3700 cm-1 range and 1 H NMR spectroscopy reveal the existence of an asymmetric protonated water trimer, H7 + O3, in acetonitrile. The core H7 + O3 motif persists in larger protonated water clusters in acetonitrile up to at least 8 water molecules. Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations reveal irreversible proton transport promoted by propagating the asymmetric H7 + O3 structure in solution. The QM/MM calculations allow for the successful simulation of the measured IR absorption spectra of H7 + O3 in the OH stretch region, which reaffirms the assignment of the H7 + O3 spectra to a hybrid-complex structure: a protonated water dimer strongly hydrogen-bonded to a third water molecule with the proton exchanging between the two possible shared-proton Zundel-like centers. The H7 + O3 structure lends itself to promoting irreversible proton transport in presence of even one additional water molecule. We demonstrate how continuously evolving H7 + O3 structures may support proton transport within larger water solvates. | eng |
dc.description.version | publishedVersion | eng |
dc.identifier.uri | https://oa.tib.eu/renate/handle/123456789/7813 | |
dc.identifier.uri | https://doi.org/10.34657/6854 | |
dc.language.iso | eng | eng |
dc.publisher | Weinheim : Wiley-VCH Verl. | eng |
dc.relation.doi | https://doi.org/10.1002/cphc.202001046 | |
dc.relation.issn | 1439-7641 | |
dc.rights.license | CC BY-NC-ND 4.0 Unported | eng |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | eng |
dc.subject.ddc | 540 | eng |
dc.subject.other | CN stretch | eng |
dc.subject.other | hydrated proton | eng |
dc.subject.other | molecular dynamics simulations | eng |
dc.subject.other | trimer | eng |
dc.subject.other | Zundel cation | eng |
dc.title | Infrared and NMR Spectroscopic Fingerprints of the Asymmetric H7 + O3 Complex in Solution | eng |
dc.type | Article | eng |
dc.type | Text | eng |
tib.accessRights | openAccess | eng |
wgl.contributor | MBI | eng |
wgl.subject | Chemie | eng |
wgl.type | Zeitschriftenartikel | eng |
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