Cooperative Interaction of Hydronium Ion with an Ethereally Fenced Hexaarylbenzene-Based Receptor: An NMR and Theoretical Study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F10%3A00023066" target="_blank" >RIV/60461373:22310/10:00023066 - isvavai.cz</a>

Alternative codes found

RIV/61389013:_____/10:00342393 RIV/49777513:23520/10:00503380

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Cooperative Interaction of Hydronium Ion with an Ethereally Fenced Hexaarylbenzene-Based Receptor: An NMR and Theoretical Study

Original language description

Using H-1 and C-13 NMR and DFT calculations, the structure and interactions of the symmetric ethereally fenced hexaarylbenzene receptor 1 with hydronium ions were studied. Both 1 and its equimolecular complex 1 H3O+ exhibit C-3v symmetry. According to DFT, two similar optimal structures of the complex exist, the more stable one being 15.4 kJ/mol lower in energy. The equilibrium between 1 and 1 (HO+)-O-3 complexes is characterized by the stabilization constant K = 1.97 x 10(6) (i.e., the binding constantn = 6.3) according to both proton and carbon NMR spectra. The exchange dynamics between 1 and the complex measured by the delay-varied CPMG sequence had to be corrected for the internal exchange processes in both 1 (conformation change) and the complex(vacillation between the two minima). After this correction, the correlation time of exchange was found to be 4.76 x 10(-5) s. Such relatively fast exchange can be explained only by it being mediated by the excess water molecules present

Czech name

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Czech description

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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/GA203%2F09%2F1478" target="_blank" >GA203/09/1478: Poloxamers and their modification ? micelisation and gelation mechanism</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

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

114

Issue of the periodical within the volume

16

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000276888800013

EID of the result in the Scopus database

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