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Ionic liquid struct...
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Angenendt, Knut,1982Chalmers tekniska högskola,Chalmers University of Technology
(författare)
Ionic liquid structures from large DFT calculations using mindless configurations
- Artikel/kapitelEngelska2010
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2010-09-10
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American Chemical Society (ACS),2010
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LIBRIS-ID:oai:research.chalmers.se:eb06eb8e-6041-41db-85dc-d93be747affe
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https://research.chalmers.se/publication/132742URI
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https://doi.org/10.1021/jp104961rDOI
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Språk:engelska
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Sammanfattning på:engelska
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Three different popular imidazolium based ionic liquids (ILs); EMI-BF4, EMI-PF6, and EMI-TFSI, have been modeled by DFT calculations (B3LYP/6-311+G*) using large, up to 130 atom cluster models, for a better understanding of the structure and ion ion interactions in these ILs and ILs in general. Particular emphasis has been put on the role of appropriate starting structures and how the present large models differ from the ion-pair models of ILs generally used. The system size normalized ion ion interaction energies are shown to converge rapidly, and conformational equilibria and higher order properties like IR spectra are shown to be valuable as quality criteria. The explicit inclusion of an IL environment by the large cluster approach is also compared to using an implicit, continuum, strategy via SCRF C-PCM calculations.
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Johansson, Patrik,1969Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)jpatrik
(författare)
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Chalmers tekniska högskola
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Physical Chemistry C: American Chemical Society (ACS)114:48, s. 20577-205821932-74471932-7455
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