Lipton Andrew S, Bergquist Catherine, Parkin Gerard, Ellis Paul D
Macromolecular Structure & Dynamics Directorate, WR Wiley Environmental Molecular Sciences Laboratory, Richland, Washington 99352, USA.
J Am Chem Soc. 2003 Apr 2;125(13):3768-72. doi: 10.1021/ja021328q.
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.
已通过低温固态（67）Zn核磁共振光谱法对三（吡唑基）硼氢化锌配合物[Tp（But，Me）]ZnX（其中X = Br、Cl和OH）进行了研究。锌的四极耦合常数Cq的值随结合取代基X的电负性单调增加，例如，Br < Cl << OH。对作为碳酸酐酶活性位点模型的甲基咪唑配合物[（MeImH）3Zn（OH）]+的计算表明，计算得到的电场梯度张量与[Tp（But，Me）]ZnOH的实验值和计算值吻合良好。
