Exploring new Xe-129 chemical shift ranges in HXeY compounds: hydrogen more relativistic than xenon

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00380857" target="_blank" >RIV/61388963:_____/12:00380857 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c2cp41240c" target="_blank" >http://dx.doi.org/10.1039/c2cp41240c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c2cp41240c" target="_blank" >10.1039/c2cp41240c</a>

Result language
angličtina
Original language name
Exploring new Xe-129 chemical shift ranges in HXeY compounds: hydrogen more relativistic than xenon
Original language description
In this work we show that Xe-129 NMR chemical shifts in the recently prepared, matrix-isolated xenon compounds appear in new, so far unexplored Xe-129 chemical shift ranges. State-of-the-art theoretical predictions of NMR chemical shifts in compounds ofgeneral formula HXeY (Y = H, F, Cl, Br, I, -CN, -NC, -CCH, -CCCCH, -CCCN, -CCXeH, -OXeH, -OH, -SH) as well as in the recently prepared ClXeCN and ClXeNC species are reported. The bonding situation of Xe in the studied compounds is rather different from the previously characterized cases as Xe appears in the electronic state corresponding to a situation with a low formal oxidation state, between I and II in these compounds. Accordingly, the predicted Xe-129 chemical shifts occur in new NMR ranges for this nucleus: ca. 500 1000 ppm (wrt Xe gas) for HXeY species and ca. 1100-1600 ppm for ClXeCN and ClXeNC. These new ranges fall between those corresponding to the weakly-bonded Xe-0 atom in guest-host systems (delta < 300 ppm) and in the hit
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
<a href="/en/project/GA203%2F09%2F2037" target="_blank" >GA203/09/2037: Multiscale modeling of endohedral fullerenes. Molecular dynamics, electronic structure, and molecular properties</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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