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Article Dans Une Revue Chemical Physics Letters Année : 2007

Characterization of the Al(III) binding site of protocatechuic acid by electronic spectroscopy and quantum chemical calculations

Résumé

In acidic aqueous medium and in methanol, the formation of a 1:1 complex between Al(III) and protocatechuic acid (PCAH) was highlighted by electronic absorption spectroscopy. The ground and low-lying excited electronic states of the possible structures of the 1:1 complex were studied using DFT approach. Molecular and electronic properties were calculated using the VSXC functional, while excited singlet states were examined using TD-DFT methodology. A very good agreement in wavelengths was found between the theoretical electronic spectrum of a chelate involving the catechol group and the 1:1 complex experimental spectrum.

Dates et versions

hal-00267122 , version 1 (26-03-2008)

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E. André, J.P. Cornard, C. Lapouge. Characterization of the Al(III) binding site of protocatechuic acid by electronic spectroscopy and quantum chemical calculations. Chemical Physics Letters, 2007, 434, pp.155-159. ⟨10.1016/j.cplett.2006.11.095⟩. ⟨hal-00267122⟩
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