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| Description
| - The development of density functional theory (DFT) methods for the calculation of vibrational circular dichroism (VCD), electronic circular dichroism (ECD), and transparent spectral region optical rotation (OR) has revolutionized the determination of the absolute configurations (ACs) of chiral molecules using these chiroptical properties. We report the first concerted application of DFT calculations of VCD, ECD, and OR to the determination of the AC of a natural product whose AC was previously undetermined. The natural product is the alkaloid schizozygine, isolated from Schizozygia caffaeoides. Comparison of DFT calculations of the VCD, ECD, and OR of schizozygine to experimental data leads, for each chiroptical technique, to the AC 2R,7S,20S,21S for the naturally occurring (+)-schizozygine. Three other alkaloids, schizogaline, schizogamine, and 6,7-dehydro-19â-hydroxyschizozygine, have also been isolated from S. affaeoides and shown to have structures closely related to schizozygine. Assuming a commo
- The development of density functional theory (DFT) methods for the calculation of vibrational circular dichroism (VCD), electronic circular dichroism (ECD), and transparent spectral region optical rotation (OR) has revolutionized the determination of the absolute configurations (ACs) of chiral molecules using these chiroptical properties. We report the first concerted application of DFT calculations of VCD, ECD, and OR to the determination of the AC of a natural product whose AC was previously undetermined. The natural product is the alkaloid schizozygine, isolated from Schizozygia caffaeoides. Comparison of DFT calculations of the VCD, ECD, and OR of schizozygine to experimental data leads, for each chiroptical technique, to the AC 2R,7S,20S,21S for the naturally occurring (+)-schizozygine. Three other alkaloids, schizogaline, schizogamine, and 6,7-dehydro-19â-hydroxyschizozygine, have also been isolated from S. affaeoides and shown to have structures closely related to schizozygine. Assuming a commo (en)
- Rozvoj metody teorie funkcionálu hustoty (DFT) pro výpočet vibračního cirkulárního dichroismu (VCD), elektronového cirkulárního dichroismu (ECD) a optické rotace (OR) v transparentní spektrální oblasti umožnil určení absolutní konfigurace (AC) chirálních molekul za použití těchto vlastností. Uvádíme první společnou aplikaci DFT výpočtu VCD, ECD, a OR pro určení AC přírodních produktů, jejichž AC nebyla předtím určena. Výpočty vedou k určení absolutní konfigurace přírodního izolovaného alkaloidu schizozyginu AC: 2R,7S,20S,21S. (cs)
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| Title
| - Natural Products via Density Functional Theory calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Schizozygane Alkaloid Schyzozygine
- Natural Products via Density Functional Theory calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Schizozygane Alkaloid Schyzozygine (en)
- Určení absolutní konfigurace přírodních produktů pomocí výpočtů vibračního cirkulárního dichroismu, elektronového cirkulárního dichroismu a optické rotace pomocí teorie potenciálu hustoty: Schizozyganový alkaloid schyzozygin (cs)
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| skos:prefLabel
| - Natural Products via Density Functional Theory calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Schizozygane Alkaloid Schyzozygine
- Natural Products via Density Functional Theory calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Schizozygane Alkaloid Schyzozygine (en)
- Určení absolutní konfigurace přírodních produktů pomocí výpočtů vibračního cirkulárního dichroismu, elektronového cirkulárního dichroismu a optické rotace pomocí teorie potenciálu hustoty: Schizozyganový alkaloid schyzozygin (cs)
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| skos:notation
| - RIV/60461373:22340/07:00019337!RIV08-MSM-22340___
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/60461373:22340/07:00019337
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - vibrational circular dichroism; electronic circular dichroism; absolute configuration; Natural Products; DFT; Optical Rotation (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Journal of Organic Chemistry
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Hájíček, Josef
- Urbanová, Marie
- Devlin, Frank
- Pan, J.-J.
- Stephens, Philip
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| http://localhost/t...ganizacniJednotka
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| is http://linked.open...avai/riv/vysledek
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