title: Solid-State 67Zn NMR spectroscopic studies and ab initio molecular orbital calculations on a synthetic analogue of carbonic anhydrase.
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.
authors.affiliation: Macromolecular Structure & Dynamics Directorate, WR Wiley Environmental Molecular Sciences Laboratory, Richland, Washington 99352, USA.
authors.forename: Andrew S
authors.initials: AS
authors.lastname: Lipton
authors.forename: Catherine
authors.initials: C
authors.lastname: Bergquist
authors.forename: Gerard
authors.initials: G
authors.lastname: Parkin
authors.forename: Paul D
authors.initials: PD
authors.lastname: Ellis
mesh_terms: D002256:Carbonic Anhydrases / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D009942:Organometallic Compounds / Q000737:chemistry*; D015032:Zinc / Q000737:chemistry*; D015033:Zinc Isotopes / Q000032:analysis
chemical_list: D009942:Organometallic Compounds; D015033:Zinc Isotopes; D002256:Carbonic Anhydrases; D015032:Zinc