“…The chemosensor 1, the 1:2 species and 1:1 species were optimized by DFT method and in order to further understand the behaviour of Cu 2+ , Zn 2+ and I -ions with the chemosensor 1, DFT calculations have been carried out. The structural optimization of the chemosensor 1 and its 1·Cu 2+ /Zn 2+ /I -complexes was done using the Gaussian 03 package adopting the exchange correlation function B3LYP,and the basis sets 6-31G(d,p) (for C, H, N and O atoms) and LANL2DZ ( for Cu, Zn and I atoms) [11,30]. The optimized structures of the fluorophore 1 and its 1·Cu 2+ /Zn 2+ / I -complexes are shown in figure S6.…”