Theoretical study on the interaction of the ammonium cation with decamethyl[5]uril

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897106" target="_blank" >RIV/60461373:22340/14:43897106 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1007/s00706-014-1182-0" target="_blank" >http://dx.doi.org/10.1007/s00706-014-1182-0</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00706-014-1182-0" target="_blank" >10.1007/s00706-014-1182-0</a>

Result language

angličtina

Original language name

Theoretical study on the interaction of the ammonium cation with decamethyl[5]uril

Original language description

By using quantum mechanical density functional theory (DFT) calculations, the most probable structure of the decamethylcucurbit[5]uril-NH4 ? cationic complex species was derived. In this complex, the ammonium cation NH4 ? is bound by one linear hydrogenbond and two bifurcated hydrogen bonds to the five carbonyl oxygens of the parent macrocyclic receptor. The interaction energy of the resulting cationic complex was found to be -372.0 kJ mol-1, which confirms the formation of this complex species.

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

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

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

145

Issue of the periodical within the volume

8

Country of publishing house

DE - GERMANY

Number of pages

4

Pages from-to

1243-1246

UT code for WoS article

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EID of the result in the Scopus database

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