| SIEVANEN, Elina, Jaromír TOUŠEK, Kamila LUNEROVÁ, Jaromír MAREK, Dagmar JANKOVSKÁ, Margita DVORSKÁ a Radek MAREK. Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations. Journal of Molecular Structure. Amsterdam, Netherlands: Elsevier Science, 2010, roč. 979, 1-3, s. 172-179. ISSN 0022-2860. |
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@article{902461,
author = {Sievanen, Elina and Toušek, Jaromír and Lunerová, Kamila and Marek, Jaromír and Jankovská, Dagmar and Dvorská, Margita and Marek, Radek},
article_location = {Amsterdam, Netherlands},
article_number = {1-3},
keywords = {Homoisoflavonoid; X-ray diffraction; NMR chemical shift; Molecular modeling; Conformational search; DFT/GIAO NMR shielding},
language = {eng},
issn = {0022-2860},
journal = {Journal of Molecular Structure},
title = {Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations},
url = {http://dx.doi.org/10.1016/j.molstruc.2010.06.021},
volume = {979},
year = {2010}
}
TY - JOUR
ID - 902461
AU - Sievanen, Elina - Toušek, Jaromír - Lunerová, Kamila - Marek, Jaromír - Jankovská, Dagmar - Dvorská, Margita - Marek, Radek
PY - 2010
TI - Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations
JF - Journal of Molecular Structure
VL - 979
IS - 1-3
SP - 172-179
EP - 172-179
PB - Elsevier Science
SN - 00222860
KW - Homoisoflavonoid
KW - X-ray diffraction
KW - NMR chemical shift
KW - Molecular modeling
KW - Conformational search
KW - DFT/GIAO NMR shielding
UR - http://dx.doi.org/10.1016/j.molstruc.2010.06.021
N2 - 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.
ER -
SIEVANEN, Elina, Jaromír TOUŠEK, Kamila LUNEROVÁ, Jaromír MAREK, Dagmar JANKOVSKÁ, Margita DVORSKÁ a Radek MAREK. Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations. \textit{Journal of Molecular Structure}. Amsterdam, Netherlands: Elsevier Science, 2010, roč.~979, 1-3, s.~172-179. ISSN~0022-2860.
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