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Comparative Study between Carbonic and Sulfurous Acids for Dissociation Reaction
Author(s) -
Lin ChiuLing,
Chu SanYan
Publication year - 2002
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200200111
Subject(s) - chemistry , carbonic acid , dissociation (chemistry) , solvation , molecule , carbon dioxide , computational chemistry , inorganic chemistry , organic chemistry
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 .