DFT study on the complexation of Cs+ with benzo-18-crown-6
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00352036" target="_blank" >RIV/61388963:_____/11:00352036 - isvavai.cz</a>
Alternative codes found
RIV/61389013:_____/11:00352036 RIV/60461373:22340/11:43882851 RIV/49777513:23520/11:43898368
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
DFT study on the complexation of Cs+ with benzo-18-crown-6
Original language description
By using quantum mechanical DFT calculations, the most probable structures of free benzo-18-crown-6 ligand (abbrev. L) and the cationic complex species CsL+ and CsL2+ were derived. In the CsL+ and CsL2+ complexes, the ?central cation Cs+ is bound by strong bond interactions to the corresponding ethereal oxygen atoms of the parent crown ligand L. The interaction energies of the CsL+ and CsL2+ complex species were found to be -272.5 and -385.0kJ/mol, respectively, confirming the formations of the considered complexes.
Czech name
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Czech description
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Classification
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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Result continuities
Project
<a href="/en/project/GAP205%2F10%2F2280" target="_blank" >GAP205/10/2280: Photogeneration and charge transport in molecular semiconductors for organic photovoltaics</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics
ISSN
0942-9352
e-ISSN
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Volume of the periodical
225
Issue of the periodical within the volume
1
Country of publishing house
DE - GERMANY
Number of pages
6
Pages from-to
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UT code for WoS article
000286689400002
EID of the result in the Scopus database
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