Photophysics of Genistein isoflavone: Solvent and concentration effects studied by UV–visible spectroscopy and theoretical simulation

Genistein isoflavone is shown to exist in two different conformations which are the 90° completely twisted geometry and the 50° less twisted one. Specific interactions with the solvent cage as well as self-association processes seem shifting the isoflavone from the perpendicular conformation towards the less twisted one. The theoretical simulation, using analytical atom–atom pair potential, predicts a self-dimer in a slipped non-sandwich, face to river, perpendicular structure. From the UV–visible photophysics investigations it is revealed that monomeric species cannot exist alone even at very low solute concentration (∼10−6 M), the self-association process occurs already in this concentration range.