Reduction processes of aromatic-bis(squarate)s

Density Functional Theory (DFT) was used to investigate the geometries and electronic structures for six aromatic-bis(squarate) model compounds and th eir dianions as well as their reduction products in four different configur ations. The single point energies were calculated for all the reactants and products at the B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d) level. In addition, th e vibrational frequencies of all the species were calculated from which the rmodynamic properties were evaluated. The integral equation formalism for t he polarizable continuum model (IEFPCM) was employed to obtain the solvatio n energies for the model compounds and their dianions. The electrode potent ials for the two-electron reductions of the model compounds were studied an d compared with experimental measurements. (C) 2000 Elsevier Science B.V. A ll rights reserved.