Experimental evidence, stability, and the most probable structure of protonated p-tert-butylcalix[4]arenetetrakis (N,N-dimethylacetamide)

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F09%3A00021459" target="_blank" >RIV/60461373:22310/09:00021459 - isvavai.cz</a>

Alternative codes found

RIV/61389013:_____/09:00330562 RIV/49777513:23520/09:00501760

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Experimental evidence, stability, and the most probable structure of protonated p-tert-butylcalix[4]arenetetrakis (N,N-dimethylacetamide)

Original language description

From extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1 . Na+(nb) > 1 . H3O+ (nb) + Na+ (aq) taking place in the two-phase water-nitrobenzene system (1 = p-tert-butylcalix[4] arenetetrakis(N,N-dimethylacetamide); aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (H3O+, 1 . Na+) = -0.1 +/- 0.1. Further, the stability constant of the 1 . H3O+ complex in water-saturated nitrobenzene was calculated for a temperature of 25 degrees C as log beta(nb) (1 . H3O+) = 10.9 +/- 0.2. By using quantum mechanical DFT calculations, the most probable structure of the 1 center dot H3O+ cationic complex species was derived. In this complex, the hydroxonium ion H3O+ is bound partly to one phenoxy oxygen atom and partly to two carbonyl oxygens of 1 by strong hydrogen bonds and obviously by other electrostatic interactions.

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

CB - Analytical chemistry, separation

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

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Monatshefte für Chemie

ISSN

0026-9247

e-ISSN

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Volume of the periodical

140

Issue of the periodical within the volume

10

Country of publishing house

DE - GERMANY

Number of pages

4

Pages from-to

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UT code for WoS article

000270185100005

EID of the result in the Scopus database

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