Abstract
During the last few decades, the oxygenated chelant complexes of the Gallium(III) ion have been utilised in biological and pharmaceutical fields, because of their remarkable therapeutical properties, especially for the clinical anti-cancer treatments. Main purpose of the present work is to investigate, from a theoretical and computational point of view, the thermodynamic, structural and electronic properties of the complexes and the complexation equilibria of the Ga(III) ion with two oxygenated chelant ligands (acetylacetone and 1,7-diphenyl-5-hydroxy-1,4,6-heptatrien-3-one), in vacuo. Comparisons with Literature experimental data are even discussed.
Original language | English |
---|---|
Pages (from-to) | 75-83 |
Number of pages | 9 |
Journal | Computational and Theoretical Chemistry |
Volume | 966 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - 1 Jan 2011 |
Externally published | Yes |
Keywords
- Acetylacetone
- Curcuminoidic core
- Oxygenated chelant complexes of the Gallium(III)
- TD-DFT
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry