Comparative study between carbonic and sulfurous acids for dissociation reaction
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...
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ftnthuniv:oai:nthur.lib.nthu.edu.tw:987654321/57809 2023-05-15T15:52:36+02:00 Comparative study between carbonic and sulfurous acids for dissociation reaction Lin CL;Chu SY 儲三陽 2002 http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57809 En eng Chinese Chem Soc Journal- Chinese Chemical Society Taipei,Chinese Chem Soc,Volume: 49,Issue: 5,Pages: 777-781,Published: OCT 2002 POTENTIAL-ENERGY SURFACE;DOUBLE PROTON-TRANSFER;GAS-PHASE REACTION;AB-INITIO 31 Journal 2002 ftnthuniv 2014-12-17T21:03:31Z 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. Journal/Newspaper Carbonic acid National Tsing Hua University Institutional Repository (NTHUR) |
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National Tsing Hua University Institutional Repository (NTHUR) |
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ftnthuniv |
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English |
topic |
POTENTIAL-ENERGY SURFACE;DOUBLE PROTON-TRANSFER;GAS-PHASE REACTION;AB-INITIO 31 |
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POTENTIAL-ENERGY SURFACE;DOUBLE PROTON-TRANSFER;GAS-PHASE REACTION;AB-INITIO 31 Lin CL;Chu SY Comparative study between carbonic and sulfurous acids for dissociation reaction |
topic_facet |
POTENTIAL-ENERGY SURFACE;DOUBLE PROTON-TRANSFER;GAS-PHASE REACTION;AB-INITIO 31 |
description |
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. |
author2 |
儲三陽 |
format |
Journal/Newspaper |
author |
Lin CL;Chu SY |
author_facet |
Lin CL;Chu SY |
author_sort |
Lin CL;Chu SY |
title |
Comparative study between carbonic and sulfurous acids for dissociation reaction |
title_short |
Comparative study between carbonic and sulfurous acids for dissociation reaction |
title_full |
Comparative study between carbonic and sulfurous acids for dissociation reaction |
title_fullStr |
Comparative study between carbonic and sulfurous acids for dissociation reaction |
title_full_unstemmed |
Comparative study between carbonic and sulfurous acids for dissociation reaction |
title_sort |
comparative study between carbonic and sulfurous acids for dissociation reaction |
publisher |
Chinese Chem Soc |
publishDate |
2002 |
url |
http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57809 |
genre |
Carbonic acid |
genre_facet |
Carbonic acid |
op_relation |
Journal- Chinese Chemical Society Taipei,Chinese Chem Soc,Volume: 49,Issue: 5,Pages: 777-781,Published: OCT 2002 |
_version_ |
1766387733223178240 |