Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide
Abstract
In nature, the zinc metalloenzyme carbonic anhydrase II (CAII) efficiently catalyzes the conversion of carbon dioxide (CO 2) to bicarbonate under physiological conditions. Efforts have been directed towards the development of small molecule mimetics that can facilitate this process and thus have a beneficial environmental impact, but these efforts have met very limited success. Herein, we undertook quantum mechanical calculations of four mimetics, 1,5,9-triazacyclododedacane, 1,4,7,10-tetraazacyclododedacane, tris(4,5-dimethyl-2-imidazolyl)phosphine, and tris(2-benzimidazolylmethyl)amine, in their complexed form either with the Zn 2+ or the Co 2+ ion and studied their reaction coordinate for CO 2 hydration. These calculations demonstrated that the ability of the complex to maintain a tetrahedral geometry and bind bicarbonate in a unidentate manner were vital for the hydration reaction to proceed favorably. Moreover, these calculations show that the catalytic activity of the examined zinc complexes was insensitive to coordination states for zinc, while coordination states above four were found to have an unfavorable effect on product release for the cobalt counterparts.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1237575
- Report Number(s):
- LLNL-JRNL-589234
Journal ID: ISSN 1932-6203
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- PLoS ONE
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 6; Journal ID: ISSN 1932-6203
- Publisher:
- Public Library of Science
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 29 ENERGY PLANNING, POLICY AND ECONOMY
Citation Formats
Lau, E. Y., Wong, S. E., Baker, S. E., Bearinger, J. P., Koziol, L., Valdez, C. A., Satcher, J. H., Aines, R. D., and Lightstone, F. C. Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide. United States: N. p., 2013.
Web. doi:10.1371/journal.pone.0066187.
Lau, E. Y., Wong, S. E., Baker, S. E., Bearinger, J. P., Koziol, L., Valdez, C. A., Satcher, J. H., Aines, R. D., & Lightstone, F. C. Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide. United States. https://doi.org/10.1371/journal.pone.0066187
Lau, E. Y., Wong, S. E., Baker, S. E., Bearinger, J. P., Koziol, L., Valdez, C. A., Satcher, J. H., Aines, R. D., and Lightstone, F. C. Thu .
"Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide". United States. https://doi.org/10.1371/journal.pone.0066187. https://www.osti.gov/servlets/purl/1237575.
@article{osti_1237575,
title = {Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide},
author = {Lau, E. Y. and Wong, S. E. and Baker, S. E. and Bearinger, J. P. and Koziol, L. and Valdez, C. A. and Satcher, J. H. and Aines, R. D. and Lightstone, F. C.},
abstractNote = {In nature, the zinc metalloenzyme carbonic anhydrase II (CAII) efficiently catalyzes the conversion of carbon dioxide (CO 2) to bicarbonate under physiological conditions. Efforts have been directed towards the development of small molecule mimetics that can facilitate this process and thus have a beneficial environmental impact, but these efforts have met very limited success. Herein, we undertook quantum mechanical calculations of four mimetics, 1,5,9-triazacyclododedacane, 1,4,7,10-tetraazacyclododedacane, tris(4,5-dimethyl-2-imidazolyl)phosphine, and tris(2-benzimidazolylmethyl)amine, in their complexed form either with the Zn 2+ or the Co 2+ ion and studied their reaction coordinate for CO 2 hydration. These calculations demonstrated that the ability of the complex to maintain a tetrahedral geometry and bind bicarbonate in a unidentate manner were vital for the hydration reaction to proceed favorably. Moreover, these calculations show that the catalytic activity of the examined zinc complexes was insensitive to coordination states for zinc, while coordination states above four were found to have an unfavorable effect on product release for the cobalt counterparts.},
doi = {10.1371/journal.pone.0066187},
journal = {PLoS ONE},
number = 6,
volume = 8,
place = {United States},
year = {Thu Jun 20 00:00:00 EDT 2013},
month = {Thu Jun 20 00:00:00 EDT 2013}
}
Web of Science
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