Correlations between structure and bond dissociation energy of bipyramidal trigonal gallium(III) adducts
Details
- Presentation type: Apresentação de Pôster / Poster Communications
- Track: Density Functional Theory
- Keywords: DFT; Gallium adducts; Morse potential;
- 1 Departamento de Química / Programa de Pós-Graduação em Química / Universidade Federal do Paraná
- 2 Departamento de Química (DQ) / Programa de Pós-Graduação em Química / Universidade Federal do Paraná
- 3 Universidade Federal do Paraná
- 4 Departamento de Química (DQ) / Programa de Pós Graduação em Química / Universidade Federal do Paraná
Correlations between structure and bond dissociation energy of bipyramidal trigonal gallium(III) adducts
Bianca Rigonatto Brito
Federal University of Paraná
Abstract
Gallium-coordinated compounds are candidates for the development of future anticancer agents.This work evaluated ligands bond dissociation energy (BDE) of bipyramidal trigonal gallium adducts. DFT approach was employed to correlate structural features of adducts with the BDE profiles. O-donor ligands are more prone to suffer dissociation of one ligand when compared with N donor ones. The presence of electronic conjugation in the ligand impacts the strenght of the bond. A Morse Potential fitting accurately described the BDE for the pentacoordinated adducts of gallium.
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