About: Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations     Goto   Sponge   NotDistinct   Permalink

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  • In this article we present a detailed structural investigation for five homoisoflavonoids, molecules important from the pharmacological point of view. For studying the electron distribution as well as its influence on the physicochemical properties, NMR spectroscopy, X-ray diffraction, and theoretical calculations have been used. Nuclear magnetic shieldings obtained by using DFT calculations for optimized molecular geometries are correlated with the experimentally determined chemical shifts. The theoretical data are well in agreement with the experimental values.
  • In this article we present a detailed structural investigation for five homoisoflavonoids, molecules important from the pharmacological point of view. For studying the electron distribution as well as its influence on the physicochemical properties, NMR spectroscopy, X-ray diffraction, and theoretical calculations have been used. Nuclear magnetic shieldings obtained by using DFT calculations for optimized molecular geometries are correlated with the experimentally determined chemical shifts. The theoretical data are well in agreement with the experimental values. (en)
Title
  • Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations
  • Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations (en)
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  • Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations
  • Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations (en)
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  • RIV/00216224:14310/10:00045062!RIV11-MSM-14310___
http://linked.open...avai/riv/aktivita
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  • S, V, Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika
  • 1-3
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  • 290451
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  • RIV/00216224:14310/10:00045062
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  • Homoisoflavonoid; X-ray diffraction; NMR chemical shift; Molecular modeling; Conformational search; DFT/GIAO NMR shielding (en)
http://linked.open.../riv/klicoveSlovo
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  • CZ - Česká republika
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  • [8A71FC6F4F99]
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  • Journal of Molecular Structure
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  • 979
http://linked.open...iv/tvurceVysledku
  • Marek, Radek
  • Marek, Jaromír
  • Lunerová, Kamila
  • Toušek, Jaromír
  • Dvorská, Margita
  • Jankovská, Dagmar
  • Sievanen, Elina
http://linked.open...ain/vavai/riv/wos
  • 000281271900022
http://linked.open...n/vavai/riv/zamer
issn
  • 0022-2860
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  • 14310
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