Table 1 Structural parameters of CO2 bound to N-containing organic bases as zwitterionic Lewis base (LB) adducts

From: Direct catalytic hydrogenation of CO2 to formate over a Schiff-base-mediated gold nanocatalyst

LB

∆G 298 (Kcal mol−1)

r(N−CO2) (Å)

r(C = O) (Å)

α(O−C−O) (°)

Propylamine

−4.40

1.61

1.22

136

Ethylamine

−4.37

1.62

1.22

137

Diethylamine

−2.19

1.66

1.22

137

Triethylamine

0.83

1.66

1.22

136

N-propylmethanimine

−1.14

1.61

1.23

136

  1. B3LYP/def2-TZVP + COSMO with a solvent environment of water. In a non-polar n-hexane environment, the ∆G 298 and changes in the CO2 geometry were negligible
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