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• Adobe PDF File (83 KB) - Table 1. TCPEp and quantum DFT results regarding the (HCO2-)n,M2+ aggregates (M=Ca-Sr and n=1-4). DFT computations were performed at the B3LYP/6-31+G(d,p) level, except for Sr, which was described with the Stuttgard/Dresden core electron pseudo-potential MWB28 (a) and the corresponding basis set. E : total energy in Hartree (b); BE : binding energy corresponding to the reaction nHCO2- +M2+ yields (HCO2-)n,M2+, in kcal mol-1; R : carbon-cation interatomic distance, in Å; DeltaE : difference in the BE energies of Sr and Ca, in kcal mol-1. All computations were performed using the GAUSSIAN2003 packages of programs (c).