Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study
Original language description
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
Czech name
Flexibilita Calix[4]arene Skeletonu
Czech description
Flexibilita Calix[4]arene Skeletonu
Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LN00A016" target="_blank" >LN00A016: BIOMOLECULAR CENTER</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
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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Number of pages
1
Pages from-to
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Publisher name
Wroclaw University of Technology, Poland
Place of publication
Wroclaw (Polsko)
Event location
Wroclaw (Polsko)
Event date
Sep 16, 2004
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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