Protonation of benzo-18-crown-6: Extraction and DFT study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00355840" target="_blank" >RIV/61388963:_____/11:00355840 - isvavai.cz</a>
Alternative codes found
RIV/61389013:_____/11:00355840 RIV/60461373:22340/11:43878712 RIV/49777513:23520/11:43898367
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Protonation of benzo-18-crown-6: Extraction and DFT study
Original language description
From extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1Na+(nb) reversible arrow 1H3O+(nb) + Na+(aq) taking place in the two-phase water-nitrobenzene system (1 = benzo-18-crown-6, aq =aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(H3O+, 1Na+)=-0.80.1. Further, the stability constant of the 1H3O+ complex in water-saturated nitrobenzene was calculated for a temperature of 25°C as log ?nb(1H3O+)=6.30.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1H3O+ cationic complex species was derived. In this complex, the hydroxonium ion H3O+ is bound by three strong linear hydrogen bonds to one (Ar?O?CH2) ethereal oxygen and two (CH2?O?CH2) ethereal oxygen atoms of the parent crown ligand 1. The interaction energy was found to be -401.4kJ/mol, confirming the formation of the considered complex 1H3O+.
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
2
Country of publishing house
DE - GERMANY
Number of pages
6
Pages from-to
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UT code for WoS article
000288686200007
EID of the result in the Scopus database
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