The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F16%3A00465598" target="_blank" >RIV/61389013:_____/16:00465598 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2016.10.071" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2016.10.071</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2016.10.071" target="_blank" >10.1016/j.cplett.2016.10.071</a>

Result language
angličtina
Original language name
The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates
Original language description
The strategy for an application of the first-principles calculations on crystalline systems to predict the 11B solid-state NMR powder-patterns is described, and its efficacy is demonstrated for two novel lithium-containing fluorooxborates, Li2B3O4F3 and Li2B6O9F2. This strategy involves the plane-wave DFT computations of the NMR parameters, whose values are then scaled and used in the spectral simulations, and are supposed to be directly applicable in the NMR crystallography studies of boron-containing systems. In particular, the GIPAW method and the PBE, PW91, and RPBE functionals are applied. Issues specific to the signal-assignment of the two compounds are also discussed.
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
CD - Macromolecular chemistry
OECD FORD branch
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Project
<a href="/en/project/LO1507" target="_blank" >LO1507: Polymers for Advanced Technologies and a Better Quality of Life</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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