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• W1994262173 abstract "Abstract Density Functional Theory (DFT) was used to investigate the geometries and electronic structures for six aromatic-bis(squarate) model compounds and their dianions as well as their reduction products in four different configurations. 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, the vibrational frequencies of all the species were calculated from which thermodynamic properties were evaluated. The integral equation formalism for the polarizable continuum model (IEFPCM) was employed to obtain the solvation energies for the model compounds and their dianions. The electrode potentials for the two-electron reductions of the model compounds were studied and compared with experimental measurements." @default.
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• W1994262173 date "2000-09-01" @default.
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• W1994262173 title "Reduction processes of aromatic-bis(squarate)s" @default.
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• W1994262173 doi "https://doi.org/10.1016/s0166-1280(00)00543-1" @default.
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