Publication details

Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations

Authors

SIEVANEN Elina TOUŠEK Jaromír LUNEROVÁ Kamila MAREK Jaromír JANKOVSKÁ Dagmar DVORSKÁ Margita MAREK Radek

Year of publication 2010
Type Article in Periodical
Magazine / Source Journal of Molecular Structure
MU Faculty or unit

Faculty of Science

Citation
web DOI: 10.1016/j.molstruc.2010.06.021
Field Physical chemistry and theoretical chemistry
Keywords Homoisoflavonoid; X-ray diffraction; NMR chemical shift; Molecular modeling; Conformational search; DFT/GIAO NMR shielding
Description 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.
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