Morin (2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one) is an abundant flavonoid with various pharmacological and biological activities. Considering the ubiquitous presence of calcium cations in biological systems, it seems relevant to study the interaction of this ion with morin and the influence of pH on this system. In a first step, among the four hypothetical chelation sites, the preferential fixing site, its protonation state and the Ca environment have been determined by combining electronic spectroscopies and density functional theory (DFT) and time-dependent DFT calculations. Then, using the same methodology, the fate of the formed complex with the variation of pH was studied. Calcium chelation occurs with the 3-hydroxy-4-keto site with deprotonation of the hydroxyl group. The coordination number of Ca does not seem to be a determining parameter insofar whatever the number of solvent molecules present in the coordination sphere of the metal, the calculation of the electronic transitions leads to the same results. With the increase in pH, a first deprotonation of the complex occurs at the level of a solvent molecule in the metal coordination sphere, followed by a deprotonation of the hydroxyl function in position 7.
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