Simulations of photoemission and equilibrium redox processes of ionic liquids: the role of ion pairing and long-range polarization

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F11%3A43878726" target="_blank" >RIV/60461373:22340/11:43878726 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c1cp20570f" target="_blank" >http://dx.doi.org/10.1039/c1cp20570f</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c1cp20570f" target="_blank" >10.1039/c1cp20570f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Simulations of photoemission and equilibrium redox processes of ionic liquids: the role of ion pairing and long-range polarization

Popis výsledku v původním jazyce

We have studied oxidation and reduction of ionic liquids using methods of theoretical chemistry. In particular, we have modeled photoelectron spectra of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf(2)N]) and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf(2)N]) ionic liquids and their components. We have considered ion pairs in the gas phase and solvated in the water represented by a dielectric continuum. We have also characterized the isolated cationand anion of the ionic liquids. The calculated quantities have been compared with available experiments. The photoelectron spectra were modeled within linearized reflection approximation, using a composite ab initio approach based on combination of theMP2 method for the ground state, the PMP2 method for the first ionized electronic state and the TDDFT method to estimate the higher ionization energies. We have also briefly explored energetics of processes following the vertical electron

Název v anglickém jazyce

Simulations of photoemission and equilibrium redox processes of ionic liquids: the role of ion pairing and long-range polarization

Popis výsledku anglicky

We have studied oxidation and reduction of ionic liquids using methods of theoretical chemistry. In particular, we have modeled photoelectron spectra of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf(2)N]) and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf(2)N]) ionic liquids and their components. We have considered ion pairs in the gas phase and solvated in the water represented by a dielectric continuum. We have also characterized the isolated cationand anion of the ionic liquids. The calculated quantities have been compared with available experiments. The photoelectron spectra were modeled within linearized reflection approximation, using a composite ab initio approach based on combination of theMP2 method for the ground state, the PMP2 method for the first ionized electronic state and the TDDFT method to estimate the higher ionization energies. We have also briefly explored energetics of processes following the vertical electron

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

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

13

Číslo periodika v rámci svazku

25

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

11998-12007

Kód UT WoS článku

000291656900024

EID výsledku v databázi Scopus

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