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 |
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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
Cite this
Structural, thermodynamic and electronic properties of Gallium(III) complexes with acetylacetone and Curcuminoidic core. / Benassi, Enrico; Spagnolo, Ferdinando.
In: Computational and Theoretical Chemistry, Vol. 966, No. 1-3, 01.01.2011, p. 75-83.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structural, thermodynamic and electronic properties of Gallium(III) complexes with acetylacetone and Curcuminoidic core
AU - Benassi, Enrico
AU - Spagnolo, Ferdinando
PY - 2011/1/1
Y1 - 2011/1/1
N2 - 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.
AB - 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.
KW - Acetylacetone
KW - Curcuminoidic core
KW - Oxygenated chelant complexes of the Gallium(III)
KW - TD-DFT
UR - http://www.scopus.com/inward/record.url?scp=84855165528&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84855165528&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2011.02.016
DO - 10.1016/j.comptc.2011.02.016
M3 - Article
VL - 966
SP - 75
EP - 83
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - 1-3
ER -