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

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 all branches 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 the structure 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 tetraethoxycalix[4]aren 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 all branches 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 the structure 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 tetraethoxycalix[4]aren (en) Flexibilita Calix[4]arene Skeletonu (cs)
Title	Flexibilita Calix[4]arene Skeletonu (cs) Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study (en)
skos:prefLabel	Flexibilita Calix[4]arene Skeletonu (cs) Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study (en)
skos:notation	RIV/00216224:14310/04:00010552!RIV/2005/MSM/143105/N
http://linked.open.../vavai/riv/strany	L-25
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(LN00A016)
http://linked.open...vai/riv/dodaniDat	2005
http://linked.open...aciTvurceVysledku	Matoušek, Jiří Kulhánek, Petr Koča, Jaroslav Čajan, Michal
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	564556
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/04:00010552
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	calixarene, calix[4]arene, molecular dynamics, force field, free energy calculations (en)
http://linked.open.../riv/klicoveSlovo	calixarene calix[4]arene force field molecular dynamics free energy calculations
http://linked.open...ontrolniKodProRIV	[BB8F409D3EC2]
http://linked.open...v/mistoKonaniAkce	Wroclaw (Polsko)
http://linked.open...i/riv/mistoVydani	Wroclaw (Polsko)
http://linked.open...i/riv/nazevZdroje	Modelling and Design of Molecular Materials, Book of Abstracts
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	BIOMOLECULAR CENTER
http://linked.open...UplatneniVysledku	2004
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Kulhánek, Petr Čajan, Michal Matoušek, Jiří
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/zahajeniAkce	2004-09-16 (xsd:date)
number of pages	1 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Politechnika Wrocławska
http://localhost/t...ganizacniJednotka	14310

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