Abstract
AbstractThe conversion between carbonic acid and carbon dioxide plus water is of special significance in many biological and geochemical systems. In this work, we give a theoretical comparison study between H2CO3 and H2SO3 for the dissociation reaction in the environment of microsolvation with the size of the water cluster up to three water molecules,H2XO3 + (n‐1)H2O ⇌ XO2 +nH2O n = 1, 2, 3 X=C, SFrom the calculation of B3LYP/6‐31+G, we conclude that H2SO3 is more unstable than H2CO3 kinetically due to a smaller bond angle change of ∠OXO. It is also more unstable thermodynamically due to better solvation for the product XO2.
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