title: Structural and spectroscopic study of 5,7-dihydroxy-flavone and its complex with aluminum.
abstract: The structure, stability and molar absorptivity of the complex formed between AlCl(3) and 5,7-dihydroxy-flavone in methanol were investigated using UV-Vis spectroscopy and the AM1 method. The molar ratio method and Job's method of continuous variation were applied to ascertain the stoichiometric composition of the complex in methanol at constant ionic strength. A 1:2 complex was indicated by both methods. The molar absorptivity and stability constant of the complex were determined using a simple and accurate procedure that requires solutions having the ligand and metal ion in the stoichiometric proportion. The high stability constant demonstrates that the complexation reaction is total. The structure of this complex, obtained by the quantum semi-empirical AM1 method, indicates that two classes of metal-ligand interactions are involved in the formation of the metal complex: (a) two simple covalent bonds between the aluminum atom and the oxygen atoms of o-hydroxyl groups of 5,7-dihydroxy-flavone; (b) two stronger Coulombic interactions between the aluminum atom and the carbonyl oxygen atoms of the ligand.
authors.affiliation: Area de Química-Física, Departamento de Química, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco y Pedernera, 5700 San Luis, Argentina.
authors.forename: G T
authors.initials: GT
authors.lastname: Castro
authors.forename: S E
authors.initials: SE
authors.lastname: Blanco
mesh_terms: D000535:Aluminum / Q000737:chemistry*; D003627:Data Interpretation, Statistical; D005419:Flavonoids / Q000737:chemistry*; D008969:Molecular Sequence Data; D013056:Spectrophotometry, Ultraviolet
chemical_list: D005419:Flavonoids; C043561:chrysin; D000535:Aluminum