Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00385746" target="_blank" >RIV/61388963:_____/12:00385746 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/12:43894060
Result on the web
<a href="http://dx.doi.org/10.1021/jp306348b" target="_blank" >http://dx.doi.org/10.1021/jp306348b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp306348b" target="_blank" >10.1021/jp306348b</a>

Result language
angličtina
Original language name
Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water
Original language description
We use photoelectron emission spectroscopy with vacuum microjet technique and quantum chemistry calculations to investigate electronic structure and stability of aqueous phosphate anions. On the basis of the measured photoelectron spectra of sodium phosphates at different pH, we report the lowest vertical ionization energies of monobasic (9.5 eV), dibasic (8.9 eV), and tribasic (8.4 eV) anions. Electron binding energies were in tandem modeled with ab initio methods, using a mixed dielectric solvation model together with up to 64 explicitly solvating water molecules. We demonstrate that two solvation layers of explicit water molecules are needed to obtain converged values of vertical ionization energies (VIEs) within this mixed solvation model, leadingto very good agreement with experiment. We also show that the highly charged PO43- anion, which is electronically unstable in the gas phase, gains the electronic stability with about 16 water molecules, while only 2-3 water molecules are
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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