About: Partially O-Alkylated thiacalix[4]arenes: Synthesis, molecular and crystal structures, conformational behavior

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	NMR spectroscopy, X-ray diffraction analysis, and quantum chemical calculations were used for conformational behavior study of partially alkylated thiacalix[4]arenes bearing methyl (1), ethyl (2), or propyl (3) groups at the lower rim. The conformational properties are governed by two basic effects: (i) stabilization by intramolecular hydrogen bonds, and (ii) sterical requirements of the alkoxy groups at the lower rim. While the monosubstituted derivatives la and 3a adopt the cone conformation in solution, distally disubstituted compounds 1b, 1'b, 2b, 2'b, 3b, and 3'b exhibit several. interesting conformational features. They prefer pinched cone conformation in solution, and, except for 3'b, they form also 1,2-alternate conformation, which is flexible and undergoes rather fast transition between two identical structures. The crystal structures of the compounds 1b, 2b, 2'b, and 3b revealed yet quite rare 1,2-alternate conformation forming molecular channels held together by pi-pi interactions. NMR spectroscopy, X-ray diffraction analysis, and quantum chemical calculations were used for conformational behavior study of partially alkylated thiacalix[4]arenes bearing methyl (1), ethyl (2), or propyl (3) groups at the lower rim. The conformational properties are governed by two basic effects: (i) stabilization by intramolecular hydrogen bonds, and (ii) sterical requirements of the alkoxy groups at the lower rim. While the monosubstituted derivatives la and 3a adopt the cone conformation in solution, distally disubstituted compounds 1b, 1'b, 2b, 2'b, 3b, and 3'b exhibit several. interesting conformational features. They prefer pinched cone conformation in solution, and, except for 3'b, they form also 1,2-alternate conformation, which is flexible and undergoes rather fast transition between two identical structures. The crystal structures of the compounds 1b, 2b, 2'b, and 3b revealed yet quite rare 1,2-alternate conformation forming molecular channels held together by pi-pi interactions. (en)
Title	Partially O-Alkylated thiacalix[4]arenes: Synthesis, molecular and crystal structures, conformational behavior Partially O-Alkylated thiacalix[4]arenes: Synthesis, molecular and crystal structures, conformational behavior (en)
skos:prefLabel	Partially O-Alkylated thiacalix[4]arenes: Synthesis, molecular and crystal structures, conformational behavior Partially O-Alkylated thiacalix[4]arenes: Synthesis, molecular and crystal structures, conformational behavior (en)
skos:notation	RIV/00216224:14310/07:00019544!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400200503), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika	19
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Dvořáková, Hana Lang, Jan Stibor, Ivan Čajan, Michal
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
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	440699
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/07:00019544
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ALTERNATE CONFORMATION; CONE INTERCONVERSION; INFINITE CHANNELS; SOLID-STATE; X-RAY; COMPLEXATION; THIACALIXARENES; CONFORMERS; H-1-NMR; NMR (en)
http://linked.open.../riv/klicoveSlovo	SOLID-STATE COMPLEXATION X-RAY NMR ALTERNATE CONFORMATION CONE INTERCONVERSION CONFORMERS H-1-NMR INFINITE CHANNELS THIACALIXARENES
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[0AF3A6FECB5C]
http://linked.open...i/riv/nazevZdroje	Journal of Organic Chemistry
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	9 (xsd:int)
http://linked.open...vavai/riv/projekt	Calixarene-based multivalent glyco-druge - design, structure, biological (antitumor and antiviral) activity
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	72
http://linked.open...iv/tvurceVysledku	Pojarová, Michaela Sýkora, Jan Vlach, Jiří Dvořáková, Hana Lang, Jan Čajan, Michal Lhoták, Pavel Himl, Michal Stibor, Ivan
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím
issn	0022-3263
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	14310
is http://linked.open...avai/riv/vysledek of	Partially O-Alkylated thiacalix[4]arenes: Synthesis, molecular and crystal structures, conformational behavior Partially O-Alkylated thiacalix[4]arenes: Synthesis, molecular and crystal structures, conformational behavior Partially O-Alkylated thiacalix[4]arenes: Synthesis, molecular and crystal structures, conformational behavior

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