Structural, thermodynamic and electronic properties of Gallium(III) complexes with acetylacetone and Curcuminoidic core

Enrico Benassi, Ferdinando Spagnolo

Research output: Contribution to journalArticle


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 languageEnglish
Pages (from-to)75-83
Number of pages9
JournalComputational and Theoretical Chemistry
Issue number1-3
Publication statusPublished - 1 Jan 2011
Externally publishedYes



  • Acetylacetone
  • Curcuminoidic core
  • Oxygenated chelant complexes of the Gallium(III)
  • TD-DFT

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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