doi: 10.1021/ja021328q.
Solid-State 67Zn NMR spectroscopic studies and ab initio molecular orbital calculations on a synthetic analogue of carbonic anhydrase
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- PMID: 12656608
- DOI: 10.1021/ja021328q
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Solid-State 67Zn NMR spectroscopic studies and ab initio molecular orbital calculations on a synthetic analogue of carbonic anhydrase
J Am Chem Soc.
.
Abstract
The tris(pyrazolyl)hydroborato zinc complexes [Tp(But,Me)]ZnX (where X = Br, Cl, and OH) have been examined by low-temperature solid-state (67)Zn NMR spectroscopy. The value of the quadrupole coupling constant, Cq, for the zinc increased monotonically with the electronegativity of the bound substituent X, e.g., Br < Cl << OH. Calculations on the methylimidazole complex [(MeImH)(3)Zn(OH)](+) as a model for the active site of carbonic anhydrase indicate that the computed electric field gradient tensor is in good agreement with the experimental and calculated values for [Tp(But,Me)]ZnOH.
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