Theoretical study on the protonation of bambus[6]uril

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F12%3A00374882" target="_blank" >RIV/61389013:_____/12:00374882 - isvavai.cz</a>

Alternative codes found

RIV/60460709:41330/12:55450 RIV/60461373:22340/12:43893173

Result on the web

<a href="http://dx.doi.org/10.1007/s00706-011-0682-4" target="_blank" >http://dx.doi.org/10.1007/s00706-011-0682-4</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00706-011-0682-4" target="_blank" >10.1007/s00706-011-0682-4</a>

Result language

angličtina

Original language name

Theoretical study on the protonation of bambus[6]uril

Original language description

Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus[6]uril.H3O+ and bambus[6] uril.(H3O+)2 cationic complex species. In these two complexes, each of the considered H3O+ ions is bound by three strong linear hydrogen bonds to the three corresponding carbonyl oxygens of the parent macrocyclic receptor.

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

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

<a href="/en/project/GAP205%2F10%2F2280" target="_blank" >GAP205/10/2280: Photogeneration and charge transport in molecular semiconductors for organic photovoltaics</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2012

Confidentiality

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

Name of the periodical

Monatshefte fur Chemie

ISSN

0026-9247

e-ISSN

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Volume of the periodical

143

Issue of the periodical within the volume

3

Country of publishing house

AT - AUSTRIA

Number of pages

4

Pages from-to

373-376

UT code for WoS article

000300293500005

EID of the result in the Scopus database

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