Ferric Complexes of 3-Hydroxy-4-pyridinones Characterized by Density Functional Theory and Raman and UV−vis Spectroscopies

0376537 - ÚOCHB 2013 RIV US eng J - Článek v odborném periodiku
Šebestík, Jaroslav - Šafařík, Martin - Bouř, Petr
Ferric Complexes of 3-Hydroxy-4-pyridinones Characterized by Density Functional Theory and Raman and UV−vis Spectroscopies.
Inorganic Chemistry. Roč. 51, č. 8 (2012), s. 4473-4481. ISSN 0020-1669. E-ISSN 1520-510X
Grant CEP: GA ČR GA203/07/1517; GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant ostatní: AV ČR(CZ) M200550902
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: Raman spectroscopy * UV-Vis spectroscopy * DFT * CAM-B3LYP * deferipron
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.593, rok: 2012

Drug for metal chelation therapy and their amino acid analogues were synthesized, and characterized by combination of Density Functional Theory and Raman and UV-vis Spectroscopies. The functionals for prediction of physicochemical properties of the drugs were selected. The Raman spectra and their combination with calculations are promising for future studies of iron sequestrating drugs and artificial metalloproteins as they are sensitive to structural details.
Trvalý link: http://hdl.handle.net/11104/0006964