Theoretical models for activation of CO2 towards hydration (CO2 + H2O → H2CO3) by cationic binding sites

Theoretical models are studied which illustrate how the hydration reaction CO₂ + H₂O → H₂CO₃ can be catalysed by one or two cationic binding sites (NH₄⁺). In the latter, the arrangement of the two bindings sites is held during the course of the reaction, simulating a rigid molecular receptor. Two different arrangements of the binding sites are studied, and their relative abilities to lower the activation energy of the hydration reaction are studied.