Comparative Study between Carbonic and Sulfurous Acids for Dissociation Reaction

• Published in: Journal of the Chinese Chemical Society
• Main Authors: Lin, Chiu‐Ling, Chu, San‐Yan
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2002
• Subjects: Carbonic acid
• Online Access: http://dx.doi.org/10.1002/jccs.200200111; https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjccs.200200111; https://onlinelibrary.wiley.com/doi/pdf/10.1002/jccs.200200111

Abstract The 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 H 2 CO 3 and H 2 SO 3 for the dissociation reaction in the environment of microsolvation with the size of the water cluster up to three water molecules, H 2 XO 3 + (n‐1)H 2 O ⇌ XO 2 +nH 2 O n = 1, 2, 3 X=C, S From the calculation of B3LYP/6‐31+G, we conclude that H 2 SO 3 is more unstable than H 2 CO 3 kinetically due to a smaller bond angle change of ∠OXO. It is also more unstable thermodynamically due to better solvation for the product XO 2 .