Stabilizing the Exotic Carbonic Acid by Bisulfate Ion
Carbonic acid is an important species in a variety of fields and has long been regarded to be non-existing in isolated state, as it is thermodynamically favorable to decompose into water and carbon dioxide. In this work, we systematically studied a novel ionic complex [H2CO3·HSO4]− using density fun...
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ftmdpi:oai:mdpi.com:/1420-3049/27/1/8/ 2023-08-20T04:05:51+02:00 Stabilizing the Exotic Carbonic Acid by Bisulfate Ion Huili Lu Shi-Wei Liu Mengyang Li Baocai Xu Li Zhao Tao Yang Gao-Lei Hou agris 2021-12-21 application/pdf https://doi.org/10.3390/molecules27010008 EN eng Multidisciplinary Digital Publishing Institute Physical Chemistry https://dx.doi.org/10.3390/molecules27010008 https://creativecommons.org/licenses/by/4.0/ Molecules; Volume 27; Issue 1; Pages: 8 carbonic acid bisulfate ion density functional theory calculations molecular dynamics simulations Text 2021 ftmdpi https://doi.org/10.3390/molecules27010008 2023-08-01T03:37:01Z Carbonic acid is an important species in a variety of fields and has long been regarded to be non-existing in isolated state, as it is thermodynamically favorable to decompose into water and carbon dioxide. In this work, we systematically studied a novel ionic complex [H2CO3·HSO4]− using density functional theory calculations, molecular dynamics simulations, and topological analysis to investigate if the exotic H2CO3 molecule could be stabilized by bisulfate ion, which is a ubiquitous ion in various environments. We found that bisulfate ion could efficiently stabilize all the three conformers of H2CO3 and reduce the energy differences of isomers with H2CO3 in three different conformations compared to the isolated H2CO3 molecule. Calculated isomerization pathways and ab initio molecular dynamics simulations suggest that all the optimized isomers of the complex have good thermal stability and could exist at finite temperatures. We also explored the hydrogen bonding properties in this interesting complex and simulated their harmonic infrared spectra to aid future infrared spectroscopic experiments. This work could be potentially important to understand the fate of carbonic acid in certain complex environments, such as in environments where both sulfuric acid (or rather bisulfate ion) and carbonic acid (or rather carbonic dioxide and water) exist. Text Carbonic acid MDPI Open Access Publishing Molecules 27 1 8 |
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carbonic acid bisulfate ion density functional theory calculations molecular dynamics simulations |
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carbonic acid bisulfate ion density functional theory calculations molecular dynamics simulations Huili Lu Shi-Wei Liu Mengyang Li Baocai Xu Li Zhao Tao Yang Gao-Lei Hou Stabilizing the Exotic Carbonic Acid by Bisulfate Ion |
topic_facet |
carbonic acid bisulfate ion density functional theory calculations molecular dynamics simulations |
description |
Carbonic acid is an important species in a variety of fields and has long been regarded to be non-existing in isolated state, as it is thermodynamically favorable to decompose into water and carbon dioxide. In this work, we systematically studied a novel ionic complex [H2CO3·HSO4]− using density functional theory calculations, molecular dynamics simulations, and topological analysis to investigate if the exotic H2CO3 molecule could be stabilized by bisulfate ion, which is a ubiquitous ion in various environments. We found that bisulfate ion could efficiently stabilize all the three conformers of H2CO3 and reduce the energy differences of isomers with H2CO3 in three different conformations compared to the isolated H2CO3 molecule. Calculated isomerization pathways and ab initio molecular dynamics simulations suggest that all the optimized isomers of the complex have good thermal stability and could exist at finite temperatures. We also explored the hydrogen bonding properties in this interesting complex and simulated their harmonic infrared spectra to aid future infrared spectroscopic experiments. This work could be potentially important to understand the fate of carbonic acid in certain complex environments, such as in environments where both sulfuric acid (or rather bisulfate ion) and carbonic acid (or rather carbonic dioxide and water) exist. |
format |
Text |
author |
Huili Lu Shi-Wei Liu Mengyang Li Baocai Xu Li Zhao Tao Yang Gao-Lei Hou |
author_facet |
Huili Lu Shi-Wei Liu Mengyang Li Baocai Xu Li Zhao Tao Yang Gao-Lei Hou |
author_sort |
Huili Lu |
title |
Stabilizing the Exotic Carbonic Acid by Bisulfate Ion |
title_short |
Stabilizing the Exotic Carbonic Acid by Bisulfate Ion |
title_full |
Stabilizing the Exotic Carbonic Acid by Bisulfate Ion |
title_fullStr |
Stabilizing the Exotic Carbonic Acid by Bisulfate Ion |
title_full_unstemmed |
Stabilizing the Exotic Carbonic Acid by Bisulfate Ion |
title_sort |
stabilizing the exotic carbonic acid by bisulfate ion |
publisher |
Multidisciplinary Digital Publishing Institute |
publishDate |
2021 |
url |
https://doi.org/10.3390/molecules27010008 |
op_coverage |
agris |
genre |
Carbonic acid |
genre_facet |
Carbonic acid |
op_source |
Molecules; Volume 27; Issue 1; Pages: 8 |
op_relation |
Physical Chemistry https://dx.doi.org/10.3390/molecules27010008 |
op_rights |
https://creativecommons.org/licenses/by/4.0/ |
op_doi |
https://doi.org/10.3390/molecules27010008 |
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Molecules |
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27 |
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8 |
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