Spectroscopic (UV/visible and IR) and theoretical studies were used to assess relevant interaction of fisetin, a tetrahydroxylated flavone molecule, and trivalent aluminium in a wide range of buffered aqueous solutions. The chelation sites, stoichiometry, stability and the dependence of the complexes structures on pH and aluminium/fisetin mole ratios were defined. Obtained results implicated successive formation of two complexes with aluminium(III)-fisetin stoichiometries of 1:1 and 2:1. Considering the fisetin molecular structure, results of vibrational analysis and theoretical calculations, it is possible to implicate 3-hydroxyl-4-carbonyl and 3′4′-dihydroxyl groups as those with the possible chelating power. The equilibrium geometries were optimized in vacuum at the B3LYP/6-31G(d) level of theory, which predict structural modifications between the ligand molecule in free state and in the complex structure. The theoretical model has been validated by both vibrational and electronic s...pectroscopies.
Keywords:
Aluminium(III) / Complex formation / Density functional theory / Electronic spectra / Fisetin / IR spectra / Stability constants / Stoichiometry
Source:
Journal of Inorganic Biochemistry, 2009, 103, 5, 723-730
TY - JOUR
AU - Dimitrić Marković, Jasmina M.
AU - Marković, Zoran S.
AU - Veselinović, Dragan S.
AU - Krstić, Jugoslav
AU - Predojević, Simović J.D.
PY - 2009
UR - http://cer.ihtm.bg.ac.rs/handle/123456789/566
AB - Spectroscopic (UV/visible and IR) and theoretical studies were used to assess relevant interaction of fisetin, a tetrahydroxylated flavone molecule, and trivalent aluminium in a wide range of buffered aqueous solutions. The chelation sites, stoichiometry, stability and the dependence of the complexes structures on pH and aluminium/fisetin mole ratios were defined. Obtained results implicated successive formation of two complexes with aluminium(III)-fisetin stoichiometries of 1:1 and 2:1. Considering the fisetin molecular structure, results of vibrational analysis and theoretical calculations, it is possible to implicate 3-hydroxyl-4-carbonyl and 3′4′-dihydroxyl groups as those with the possible chelating power. The equilibrium geometries were optimized in vacuum at the B3LYP/6-31G(d) level of theory, which predict structural modifications between the ligand molecule in free state and in the complex structure. The theoretical model has been validated by both vibrational and electronic spectroscopies.
PB - Elsevier Science Inc, New York
T2 - Journal of Inorganic Biochemistry
T1 - Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling
VL - 103
IS - 5
SP - 723
EP - 730
DO - 10.1016/j.jinorgbio.2009.01.005
ER -
@article{
author = "Dimitrić Marković, Jasmina M. and Marković, Zoran S. and Veselinović, Dragan S. and Krstić, Jugoslav and Predojević, Simović J.D.",
year = "2009",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/566",
abstract = "Spectroscopic (UV/visible and IR) and theoretical studies were used to assess relevant interaction of fisetin, a tetrahydroxylated flavone molecule, and trivalent aluminium in a wide range of buffered aqueous solutions. The chelation sites, stoichiometry, stability and the dependence of the complexes structures on pH and aluminium/fisetin mole ratios were defined. Obtained results implicated successive formation of two complexes with aluminium(III)-fisetin stoichiometries of 1:1 and 2:1. Considering the fisetin molecular structure, results of vibrational analysis and theoretical calculations, it is possible to implicate 3-hydroxyl-4-carbonyl and 3′4′-dihydroxyl groups as those with the possible chelating power. The equilibrium geometries were optimized in vacuum at the B3LYP/6-31G(d) level of theory, which predict structural modifications between the ligand molecule in free state and in the complex structure. The theoretical model has been validated by both vibrational and electronic spectroscopies.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling",
volume = "103",
number = "5",
pages = "723-730",
doi = "10.1016/j.jinorgbio.2009.01.005"
}
Dimitrić Marković, J. M., Marković, Z. S., Veselinović, D. S., Krstić, J.,& Predojević, S. J.D. (2009). Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling.
Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 103(5), 723-730.
https://doi.org/10.1016/j.jinorgbio.2009.01.005
Dimitrić Marković JM, Marković ZS, Veselinović DS, Krstić J, Predojević SJ. Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling. Journal of Inorganic Biochemistry. 2009;103(5):723-730
Dimitrić Marković Jasmina M., Marković Zoran S., Veselinović Dragan S., Krstić Jugoslav, Predojević Simović J.D., "Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling" Journal of Inorganic Biochemistry, 103, no. 5 (2009):723-730,
https://doi.org/10.1016/j.jinorgbio.2009.01.005 .
