NMR and theoretical study of the cooperative interaction of hydrated proton with dibenzo-24-crown-8

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F08%3A00020396" target="_blank" >RIV/60461373:22310/08:00020396 - isvavai.cz</a>
Alternative codes found
RIV/61389013:_____/08:00312725 RIV/49777513:23520/08:00500687
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
NMR and theoretical study of the cooperative interaction of hydrated proton with dibenzo-24-crown-8
Original language description
Interaction of hydrated protons (HPs) with dibenzo-24-crown-8 (DBC in nitrobenzene-d5 was studied by 1H and 13C NMR under assistance of ab initio-density functional theory (DFT) quantum calculations.HPs were afforded by hydrogen bis(1,2-dicarbollyl) cobaltate (HDCC) with 3.5 M excess of H2O. The forming of a complex between HP andDBC leads tomarked and additive relative shifts of both 1H and 13C signals. This was utilized for the estimation of the stabilization constant K of the complex. Its value is atleast 106 l/mol, which agrees with the result of independent extraction method (log K = 6.3). Using absolute integral intensities of the HP signal in awater-saturated system, it was shown that the form ofHP present in the complex must beH5O2+, in accordwith formerly published structure of the complex in crystalline form. The investigation of the dynamics of exchange between bound and free DBC by transverse relaxation using variably spaced pulses in the Carr?Purcell?Meiboom?Gill (CPMG)
Czech name
NMR a teoretická studie kooperativní interakce hydratovaného protonu s dibenzo-24-crownem-8
Czech description
Interakce hydratovaného protonu (HPs) s dibenzo-24-crown-8 (DBC) v nitrobenzenu-d5 byla studována pomocí 1H a 13C NMR spektroskopie a DFT výpočtů.

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/1ET400500402" target="_blank" >1ET400500402: Computer modelling of chmical structures for the design of macromolecular systems with new biological, mechanical and electronic properties</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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