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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