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a) DFT calculations have been carried out using the Gaussian 03 series of programs. The structures of the various minima points have been fully optimized with the gradient method. After gas-phase optimization, single-point calculations in solution were performed. The correctness of such a methodology was checked by means of a fulloptimization calculation considering the solvent. In each case the solvent (ε = 46.7) was treated with the SCRF-CPCM method. The calculations were performed using the DFT level and the B3LYP functional available in Gaussian 03. All atoms were assigned the double-ζ DZVP basis set;
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