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Ferric Complexes of 3-Hydroxy-4-pyridinones Characterized by Density Functional Theory and Raman and UV−vis Spectroscopies
- 1.0376537 - ÚOCHB 2013 RIV US eng J - Journal Article
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
R&D Projects: GA ČR GA203/07/1517; GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : Raman spectroscopy * UV-Vis spectroscopy * DFT * CAM-B3LYP * deferipron
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.593, year: 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.
Permanent Link: http://hdl.handle.net/11104/0006964
Number of the records: 1