About: Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structure, Conformational Behaviour

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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 1a 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. Different 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 1a 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. Different (en)
Title	Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structure, Conformational Behaviour Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structure, Conformational Behaviour (en)
skos:prefLabel	Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structure, Conformational Behaviour Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structure, Conformational Behaviour (en)
skos:notation	RIV/61989592:15310/07:00009959!RIV10-MSM-15310___
http://linked.open...avai/riv/aktivita	S Z
http://linked.open...avai/riv/aktivity	S, Z(MSM0021620835)
http://linked.open...iv/cisloPeriodika	19
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	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	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	440698
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/07:00009959
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Thiacalix[4]arenes; conformational behaviour (en)
http://linked.open.../riv/klicoveSlovo	Thiacalix[4]arenes conformational behaviour
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[260642367EF2]
http://linked.open...i/riv/nazevZdroje	The Journal of Organic Chemistry
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	9 (xsd:int)
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	Fyzika molekulárních, makromolekulárních a biologických systémů
issn	0022-3263
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	15310
is http://linked.open...avai/riv/vysledek of	Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structure, Conformational Behaviour Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structure, Conformational Behaviour Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structure, Conformational Behaviour

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