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Ionic effects on the proton transfer mechanism in aqueous solutions

Authors
Joung, Joonyoung F.Kim, SanginPark, Sungnam
Issue Date
7-10월-2017
Publisher
ROYAL SOC CHEMISTRY
Citation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.19, no.37, pp.25509 - 25517
Indexed
SCIE
SCOPUS
Journal Title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume
19
Number
37
Start Page
25509
End Page
25517
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/81931
DOI
10.1039/c7cp04392a
ISSN
1463-9076
Abstract
Proton dissociation (PD) reactions of weak acids and proton transfer (PT) processes in aqueous solutions are strongly influenced by ions. However, a detailed molecular picture that describes how ions affect the rates of PD and PT processes is still missing. Here, we utilize time-resolved fluorescence spectroscopy combined with quantum chemical calculations to investigate the excited-state proton transfer (ESPT) reaction of a photoacid in aqueous metal chloride solutions. The activation energy (E-a) for the ESPT of the photoacid increases with increasing charge density of cations (rho(cat)). The local hydrogen bond (H-bond) structure of the photoacid in the ionic hydration shell is strongly related to both the E-a and the rho(cat). Most importantly, the proton's positive charge in the transition state, which is delocalized through the H-bonded water channel, is more destabilized with an increase in the rho(cat), leading to a higher E-a. Our experimental and computational results allow us to elucidate the underlying mechanism for the ionic effect on PD and the subsequent PT process at the molecular level.
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