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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22340/12:43894060

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

116

Číslo periodika v rámci svazku

44

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

13254-13264

Kód UT WoS článku

000310768600012

EID výsledku v databázi Scopus

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