Quantitative Reactivity Model for the Hydration of Carbon Dioxide by Biomimetic Zinc Complexes
A quantitative structure−reactivity relationship has been derived from the results of B3LYP/6-311+G* calculations on the hydration of carbon dioxide by a series of zinc complexes designed to mimic carbonic anhydrase. The reaction mechanism found is general for all complexes investigated. The reactio...
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| Published in: | Inorganic chemistry Vol. 41; no. 6; pp. 1454 - 1463 |
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| Main Authors: | , , , |
| Format: | Journal Article |
| Language: | English |
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American Chemical Society
25-03-2002
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| Abstract | A quantitative structure−reactivity relationship has been derived from the results of B3LYP/6-311+G* calculations on the hydration of carbon dioxide by a series of zinc complexes designed to mimic carbonic anhydrase. The reaction mechanism found is general for all complexes investigated. The reaction exhibits a low (4−6 kcal/mol) activation energy and is exothermic by about 8 kcal/mol. The calculations suggest an equilibrium between Lipscomb and Lindskog intermediates. The effectiveness of the catalysis is a function of the nucleophilicity of the zinc-bound hydroxide and the nucleofugicity of the zinc-bound bicarbonate. Hydrogen bridging of the bicarbonate to NH moieties in the ligands also plays an important role. |
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| AbstractList | A quantitative structure-reactivity relationship has been derived from the results of B3LYP/6-311+G calculations on the hydration of carbon dioxide by a series of zinc complexes designed to mimic carbonic anhydrase. The reaction mechanism found is general for all complexes investigated. The reaction exhibits a low (4-6 kcal/mol) activation energy and is exothermic by about 8 kcal/mol. The calculations suggest an equilibrium between Lipscomb and Lindskog intermediates. The effectiveness of the catalysis is a function of the nucleophilicity of the zinc-bound hydroxide and the nucleofugicity of the zinc-bound bicarbonate. Hydrogen bridging of the bicarbonate to NH moieties in the ligands also plays an important role. A quantitative structure−reactivity relationship has been derived from the results of B3LYP/6-311+G* calculations on the hydration of carbon dioxide by a series of zinc complexes designed to mimic carbonic anhydrase. The reaction mechanism found is general for all complexes investigated. The reaction exhibits a low (4−6 kcal/mol) activation energy and is exothermic by about 8 kcal/mol. The calculations suggest an equilibrium between Lipscomb and Lindskog intermediates. The effectiveness of the catalysis is a function of the nucleophilicity of the zinc-bound hydroxide and the nucleofugicity of the zinc-bound bicarbonate. Hydrogen bridging of the bicarbonate to NH moieties in the ligands also plays an important role. |
| Author | Bräuer, Michael Weston, Jennie Pérez-Lustres, J. Luis Anders, Ernst |
| Author_xml | – sequence: 1 givenname: Michael surname: Bräuer fullname: Bräuer, Michael – sequence: 2 givenname: J. Luis surname: Pérez-Lustres fullname: Pérez-Lustres, J. Luis – sequence: 3 givenname: Jennie surname: Weston fullname: Weston, Jennie – sequence: 4 givenname: Ernst surname: Anders fullname: Anders, Ernst |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/11896714$$D View this record in MEDLINE/PubMed |
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| Notes | Dedicated to Professor Lutz F. Tietze on the occasion of his 60th birthday. ark:/67375/TPS-GZFSVJ3K-K istex:4E1C9DB35DA4A5AD14D8455817A6A381A39B0367 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
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| Snippet | A quantitative structure−reactivity relationship has been derived from the results of B3LYP/6-311+G* calculations on the hydration of carbon dioxide by a... A quantitative structure-reactivity relationship has been derived from the results of B3LYP/6-311+G calculations on the hydration of carbon dioxide by a series... |
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| SubjectTerms | Bicarbonates - chemistry Carbon Dioxide Carbonic Anhydrases Catalysis Hydrogen Bonding Ligands Models, Molecular Molecular Conformation Molecular Structure Structure-Activity Relationship Substrate Specificity Water - chemistry Zinc - chemistry |
| Title | Quantitative Reactivity Model for the Hydration of Carbon Dioxide by Biomimetic Zinc Complexes |
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