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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Simulations of photoemission and equilibrium redox processes of ionic liquids: the role of ion pairing and long-range polarization
Original language description
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
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
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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