Comparative study between carbonic and sulfurous acids for dissociation reaction

• Main Author: Lin CL;Chu SY
• Other Authors: 儲三陽
• Format: Journal/Newspaper
• Language: English
• Published: Chinese Chem Soc 2002
• Subjects: POTENTIAL-ENERGY SURFACE;DOUBLE PROTON-TRANSFER;GAS-PHASE REACTION;AB-INITIO; 31; Carbonic acid
• Online Access: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57809

2010321010065 化學系 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 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 reversible arrow XO2 +nH(2)O n = 1, 2, 3 X=C, S From 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 angleOXO. It is also more unstable thermodynamically due to better solvation for the product XO2.