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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897174" target="_blank" >RIV/60461373:22340/14:43897174 - isvavai.cz</a>

Alternative codes found

RIV/60460709:41330/14:64657

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 decamethylcucurbit[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 hydrogen bond 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

CB - Analytical chemistry, separation

OECD FORD branch

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Project

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Continuities

S - Specificky vyzkum na vysokych skolach

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

000339378800003

EID of the result in the Scopus database

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