Stepwise hydration of protonated carbonic acid: a theoretical study
The gas-phase geometries, binding energies (BEs), and sequential binding energies (SBEs) of protonated carbonic acid (PCA)-water (W) clusters (PCAW n , where n = 1-6) have been calculated using density functional theory (DFT) with Becke's three-parameter hybrid exchange functional and the Lee-Y...
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ftindianacasci:oai:repository.ias.ac.in:10549 2023-05-15T15:52:28+02:00 Stepwise hydration of protonated carbonic acid: a theoretical study Prakash, M. Subramanian, V. Gadre, Shridhar R. 2009 http://repository.ias.ac.in/10549/ http://pubs.acs.org/doi/abs/10.1021/jp904576u unknown American Chemical Society Prakash, M. Subramanian, V. Gadre, Shridhar R. (2009) Stepwise hydration of protonated carbonic acid: a theoretical study Journal of Physical Chemistry A, 113 (44). pp. 12260-12275. ISSN 1089-5639 QD Chemistry Article PeerReviewed 2009 ftindianacasci 2013-01-20T09:54:24Z The gas-phase geometries, binding energies (BEs), and sequential binding energies (SBEs) of protonated carbonic acid (PCA)-water (W) clusters (PCAW n , where n = 1-6) have been calculated using density functional theory (DFT) with Becke's three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP) and M05-2X methods. The presence of wirelike structures of protonated water in PCAW n x clusters is evident from the results. The results indicate that a proton is transferred from PCA to its immediate water molecule in the linear and monohydroxy clusters of PCA. The involvement of the Eigen cation and Grotthuss type of mechanism in the proton transport is observed from the sequential hydration energies and from the calculated vibrational spectra. Although geometrical parameters clearly reveal the presence of the Eigen core, calculated lower-energy vibrational modes provide clues about the involvement of the sequence Eigen → Zundel → Eigen in the proton transfer. Article in Journal/Newspaper Carbonic acid Indian Academy of Sciences: Publication of Fellows |
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Indian Academy of Sciences: Publication of Fellows |
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QD Chemistry |
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QD Chemistry Prakash, M. Subramanian, V. Gadre, Shridhar R. Stepwise hydration of protonated carbonic acid: a theoretical study |
topic_facet |
QD Chemistry |
description |
The gas-phase geometries, binding energies (BEs), and sequential binding energies (SBEs) of protonated carbonic acid (PCA)-water (W) clusters (PCAW n , where n = 1-6) have been calculated using density functional theory (DFT) with Becke's three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP) and M05-2X methods. The presence of wirelike structures of protonated water in PCAW n x clusters is evident from the results. The results indicate that a proton is transferred from PCA to its immediate water molecule in the linear and monohydroxy clusters of PCA. The involvement of the Eigen cation and Grotthuss type of mechanism in the proton transport is observed from the sequential hydration energies and from the calculated vibrational spectra. Although geometrical parameters clearly reveal the presence of the Eigen core, calculated lower-energy vibrational modes provide clues about the involvement of the sequence Eigen → Zundel → Eigen in the proton transfer. |
format |
Article in Journal/Newspaper |
author |
Prakash, M. Subramanian, V. Gadre, Shridhar R. |
author_facet |
Prakash, M. Subramanian, V. Gadre, Shridhar R. |
author_sort |
Prakash, M. |
title |
Stepwise hydration of protonated carbonic acid: a theoretical study |
title_short |
Stepwise hydration of protonated carbonic acid: a theoretical study |
title_full |
Stepwise hydration of protonated carbonic acid: a theoretical study |
title_fullStr |
Stepwise hydration of protonated carbonic acid: a theoretical study |
title_full_unstemmed |
Stepwise hydration of protonated carbonic acid: a theoretical study |
title_sort |
stepwise hydration of protonated carbonic acid: a theoretical study |
publisher |
American Chemical Society |
publishDate |
2009 |
url |
http://repository.ias.ac.in/10549/ http://pubs.acs.org/doi/abs/10.1021/jp904576u |
genre |
Carbonic acid |
genre_facet |
Carbonic acid |
op_relation |
Prakash, M. Subramanian, V. Gadre, Shridhar R. (2009) Stepwise hydration of protonated carbonic acid: a theoretical study Journal of Physical Chemistry A, 113 (44). pp. 12260-12275. ISSN 1089-5639 |
_version_ |
1766387637262745600 |