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

Enrico Benassi, Ferdinando Spagnolo

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)75-83
Number of pages9
JournalComputational and Theoretical Chemistry
Volume966
Issue number1-3
DOIs
Publication statusPublished - 1 Jan 2011
Externally publishedYes

Fingerprint

acetylacetone
Gallium
Thermodynamics
Electronic properties
gallium
Structural properties
Thermodynamic properties
thermodynamic properties
Ions
Oncology
Complexation
electronics
Ligands
ions
cancer
Pharmaceutical Preparations
Neoplasms
ligands
diphenyl

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 journalArticle

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