2.3 Evaluation of SNDESs
The CO2 loading of SNDESs was determined by dual-vessel
absorption system as shown in Figure S1 . The enthalpy change of
system was estimated according to a previously used method, which is
explained in the Supporting Information . Gaussian 09 program
was performed to elucidate the molecular interaction between SNDESs and
CO2. All the geometries were fully optimized by the
B3LYP method based on the density functional theory (DFT) including the
dispersion corrections using the Empirical Dispersion=GD3BJ keyword. The
influence of the solvent was investigated in the condensed phase using
the Polarizable Continuum Model (PCM) with a dielectric constant of
24.55 at the B3LYP/6-311++g(d,p) level39.