About: Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 (en)
Title	Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based (en)
skos:prefLabel	Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based (en)
skos:notation	RIV/60461373:22340/09:00021811!RIV10-MSM-22340___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM6046137307)
http://linked.open...iv/cisloPeriodika	40
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Urbanová, Marie Setnička, Vladimír
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	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	309922
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/09:00021811
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	binaphthyl; absolute configuration; conformational study; DFT; vibrational circular dichroism (en)
http://linked.open.../riv/klicoveSlovo	vibrational circular dichroism conformational study absolute configuration DFT binaphthyl
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[1449C1543DA0]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Urbanová, Marie Julínek, Ondřej Setnička, Vladimír Ruud, Kenneth Miklášová, Natalia Putala, Martin
http://linked.open...ain/vavai/riv/wos	000270362900015
http://linked.open...n/vavai/riv/zamer	Physico-chemical methods of analysis and characterization of chemical systems and biosystems
issn	1089-5639
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	22340

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