Interaction of Hydronium Ion with Dibenzo-18-crown-6: NMR, IR, and Theoretical Study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F08%3A00020397" target="_blank" >RIV/60461373:22310/08:00020397 - isvavai.cz</a>

Alternative codes found

RIV/61389013:_____/08:00314321 RIV/49777513:23520/08:00500692

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Interaction of Hydronium Ion with Dibenzo-18-crown-6: NMR, IR, and Theoretical Study

Original language description

Interaction of dibenzo-18-crown-6 (DBC) with H3O+ (HP) in nitrobenzene-d5 and dichloromethane-d2 was studied by using 1H and 13C NMR spectra and relaxations, FTIR spectra, and quantum chemical DFT calculations. NMR shows that the DBC?HP complex is in a dynamic equilibrium with the reactants, the equilibrium constant K being 0.66 x 103, 1.16 x 104, and 1.03 x 104 L? mol-1 in CD2Cl2, nitrobenzene, and acetonitrile, respectively. The complex appears to have a C2V symmetry in NMR, but FTIR combined with DFTnormal mode calculations suggest that such high symmetry is only apparent and due to exchange averaging of the structure. FTIR spectra as well as energy-optimized DFT calculations show that the most stable state of the complex in solution is that with three linear hydrogen bonds of HP with one CH2-O-CH2 and two Ar-O-Ar oxygen atoms. The structure is similar to that found in solid state but adopts a somewhat different conformation in solution. The dynamics of exchange between bound and f

Czech name

Interakce hydroniového iontu s dibenzo-18-crownem-6: NMR, IČ a teoretická studie

Czech description

Interaction dibenzo-18-crownu-6 (DBC) s H3O+ (HP) v nitrobenzenu-d5 a dichloromethanu-d2 byly studována s využitím 1H and 13C NMR spektroskopie, IČ spektroskopie a DFT výpočtů.

Type

J_x - 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

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

112

Issue of the periodical within the volume

41

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000259943100021

EID of the result in the Scopus database

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