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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F09%3A00021811%21RIV10-MSM-22340___
rdf:type
skos:Concept n14:Vysledek
dcterms:description
Vibrational (VCD), electronic circular dichroism (ECD), and IR absorption spectra together with transparent spectral region optical rotation (OR) of two derivatives of bisphenylene 1,1-binaphthyl-based phosphoramidites containing three stereogenic axes were measured and the results were compared with simulated data obtained by ab initio calculations with density functional theory. An excellent agreement between experimental and predicted B3LYP/6-31G and BPW91/6-31G VCD spectra enabled the assignment of all VCD bands in the experimental spectra, while the Gibbs free energy of all the conformers allowed the determination of their relative populations. The calculation of ECD spectra showed that CAM-B3LYP/6-311G provided results superior to those of B3LYP/6-311G. The theoretical results for the OR at the B3LYP/6-311G and CAM-B3LYP/6-311G levels were in good agreement with experimental optical rotations, but exhibited lower sensitivity in determining particular conformers than VCD and ECD. By a careful com Vibrational (VCD), electronic circular dichroism (ECD), and IR absorption spectra together with transparent spectral region optical rotation (OR) of two derivatives of bisphenylene 1,1-binaphthyl-based phosphoramidites containing three stereogenic axes were measured and the results were compared with simulated data obtained by ab initio calculations with density functional theory. An excellent agreement between experimental and predicted B3LYP/6-31G and BPW91/6-31G VCD spectra enabled the assignment of all VCD bands in the experimental spectra, while the Gibbs free energy of all the conformers allowed the determination of their relative populations. The calculation of ECD spectra showed that CAM-B3LYP/6-311G provided results superior to those of B3LYP/6-311G. The theoretical results for the OR at the B3LYP/6-311G and CAM-B3LYP/6-311G levels were in good agreement with experimental optical rotations, but exhibited lower sensitivity in determining particular conformers than VCD and ECD. By a careful com
dcterms:title
Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based
skos:prefLabel
Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based
skos:notation
RIV/60461373:22340/09:00021811!RIV10-MSM-22340___
n3:aktivita
n15:Z
n3:aktivity
Z(MSM6046137307)
n3:cisloPeriodika
40
n3:dodaniDat
n13:2010
n3:domaciTvurceVysledku
n16:9594752 n16:6564844
n3:druhVysledku
n18:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
309922
n3:idVysledku
RIV/60461373:22340/09:00021811
n3:jazykVysledku
n4:eng
n3:klicovaSlova
binaphthyl; absolute configuration; conformational study; DFT; vibrational circular dichroism
n3:klicoveSlovo
n5:binaphthyl n5:vibrational%20circular%20dichroism n5:DFT n5:conformational%20study n5:absolute%20configuration
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[1449C1543DA0]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n6:CB
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
6
n3:rokUplatneniVysledku
n13:2009
n3:svazekPeriodika
113
n3:tvurceVysledku
Julínek, Ondřej Setnička, Vladimír Urbanová, Marie Miklášová, Natalia Ruud, Kenneth Putala, Martin
n3:wos
000270362900015
n3:zamer
n11:MSM6046137307
s:issn
1089-5639
s:numberOfPages
9
n10:organizacniJednotka
22340