Publication details
Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations
| Authors | |
|---|---|
| Year of publication | 2010 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Molecular Structure |
| MU Faculty or unit | |
| 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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