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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F05%3A00014723%21RIV06-MSM-22340___
rdf:type
skos:Concept n16:Vysledek
dcterms:description
Eight meso-aryl calixphyrin derivs. were synthesized and their conformational equil. and transitions studied with temp.-dependent NMR spectroscopy. On the basis of d. functional computations, several conformer species could be identified and obsd. changes in chem. shifts explained. In some compds., the aryl group rotation and porphyrin ring flipping could be monitored independently, as their NMR coalescence temps. were well-sepd. Calcd. relative conformer energies, transition barriers, and isotropic shieldings agree well with the exptl. data. In the meso-substituted porphyrins (calixphyrins) the sp3 carbon atoms perturb their p-electron system and significantly modify the mol. shape and the flexibility. Even when the conjugation of the p-electron system was destroyed by the nonplanarity, far-range electronic induction effects still exist and influence chem. shielding and mol. geometry. The aryl functional groups moderately modify the structure of the calixphyrin ring and thus can be used for fin Eight meso-aryl calixphyrin derivs. were synthesized and their conformational equil. and transitions studied with temp.-dependent NMR spectroscopy. On the basis of d. functional computations, several conformer species could be identified and obsd. changes in chem. shifts explained. In some compds., the aryl group rotation and porphyrin ring flipping could be monitored independently, as their NMR coalescence temps. were well-sepd. Calcd. relative conformer energies, transition barriers, and isotropic shieldings agree well with the exptl. data. In the meso-substituted porphyrins (calixphyrins) the sp3 carbon atoms perturb their p-electron system and significantly modify the mol. shape and the flexibility. Even when the conjugation of the p-electron system was destroyed by the nonplanarity, far-range electronic induction effects still exist and influence chem. shielding and mol. geometry. The aryl functional groups moderately modify the structure of the calixphyrin ring and thus can be used for fin Bylo syntetizováno osm aryl calixphyrin derivátů a byla studována jejich konformační rovnováha teplotně závislou NMR spektroskopií. Na základě d. funkčních výpočtů bylo identifikováno několik konformerů a byly vysvětleny změny v chem. posunu. Arylové funkční skupiny mírně modifikují strukturu kalixphyrin kruhu a tak můžou být použity pro studium chemických vlastností sloučenin
dcterms:title
Conformational Transitions of Calixphyrin Derivatives Monitored by Temperature-Dependent NMR Spectroscopy. Ab Initio Interpretation of the Spectra Konformační změny kalixphyrinových derivátů monitorované teplotně zavislou NMR spektroskopií. Ab inicio intepretace spekter Conformational Transitions of Calixphyrin Derivatives Monitored by Temperature-Dependent NMR Spectroscopy. Ab Initio Interpretation of the Spectra
skos:prefLabel
Conformational Transitions of Calixphyrin Derivatives Monitored by Temperature-Dependent NMR Spectroscopy. Ab Initio Interpretation of the Spectra Konformační změny kalixphyrinových derivátů monitorované teplotně zavislou NMR spektroskopií. Ab inicio intepretace spekter Conformational Transitions of Calixphyrin Derivatives Monitored by Temperature-Dependent NMR Spectroscopy. Ab Initio Interpretation of the Spectra
skos:notation
RIV/60461373:22340/05:00014723!RIV06-MSM-22340___
n3:strany
5518-5526
n3:aktivita
n8:Z
n3:aktivity
Z(AV0Z40550506), Z(MSM6046137307)
n3:cisloPeriodika
24
n3:dodaniDat
n14:2006
n3:domaciTvurceVysledku
n7:1189654 n7:7241852 n7:2796546 n7:5058562
n3:druhVysledku
n18:J
n3:duvernostUdaju
n4:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
516194
n3:idVysledku
RIV/60461373:22340/05:00014723
n3:jazykVysledku
n12:eng
n3:klicovaSlova
Aryl-calixphyrin; NMR; porphyrin; transition study
n3:klicoveSlovo
n5:transition%20study n5:Aryl-calixphyrin n5:NMR n5:porphyrin
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[95BE4BE48964]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n15:CB
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n14:2005
n3:svazekPeriodika
109
n3:tvurceVysledku
Dvořáková, Hana Andrioletti, B. Bernátková, Markéta Král, Vladimír Bour, Petr
n3:zamer
n13:AV0Z40550506 n13:MSM6046137307
s:issn
1089-5639
s:numberOfPages
9
n11:organizacniJednotka
22340