Flexibilita Calix[4]arene Skeletonu

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F04%3A00010552" target="_blank" >RIV/00216224:14310/04:00010552 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study

Popis výsledku v původním jazyce

Calixarenes are group of artificial molecules with the structure originating from the methacyclophane skeleton, which gives them a specific arrangement. Calixarenes have been intensively studied and their applications have been widely used nearly in allbranches of chemistry. One of the most fascinating features of calixarene skeleton is its specific conformational behaviour. We are interested in dynamical behaviour of cone conformers of two different calix[4]arene systems - methylene bridged calix[4]arenes and thiacalix[4]arenes, both tetrasubstituted by alkoxy groups on the lower rim. Pinched cone - pinched cone interconversion is caused by existence of two stable structures with C2v/Cs symmetry. Transition state of this change is represented by thestructure with C4 symmetry. Energy barrier of this motion depends on chemical character of calixarene skeleton. Some experimental studies indicate that these dissimilarities are related with presence of solvent. Cone conformers of tetraet

Název v anglickém jazyce

Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study

Popis výsledku anglicky

Calixarenes are group of artificial molecules with the structure originating from the methacyclophane skeleton, which gives them a specific arrangement. Calixarenes have been intensively studied and their applications have been widely used nearly in allbranches of chemistry. One of the most fascinating features of calixarene skeleton is its specific conformational behaviour. We are interested in dynamical behaviour of cone conformers of two different calix[4]arene systems - methylene bridged calix[4]arenes and thiacalix[4]arenes, both tetrasubstituted by alkoxy groups on the lower rim. Pinched cone - pinched cone interconversion is caused by existence of two stable structures with C2v/Cs symmetry. Transition state of this change is represented by thestructure with C4 symmetry. Energy barrier of this motion depends on chemical character of calixarene skeleton. Some experimental studies indicate that these dissimilarities are related with presence of solvent. Cone conformers of tetraet

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A016" target="_blank" >LN00A016: BIOMOLEKULÁRNÍ CENTRUM</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2004

Kód důvěrnosti údajů

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

Název statě ve sborníku

Modelling and Design of Molecular Materials, Book of Abstracts

ISBN

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ISSN

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e-ISSN

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Počet stran výsledku

1

Strana od-do

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Název nakladatele

Wroclaw University of Technology, Poland

Místo vydání

Wroclaw (Polsko)

Místo konání akce

Wroclaw (Polsko)

Datum konání akce

16. 9. 2004

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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