固态\(^{67}Zn\)核磁共振光谱研究以及对碳酸酐酶一种合成类似物的从头算分子轨道计算。

Solid-State 67Zn NMR spectroscopic studies and ab initio molecular orbital calculations on a synthetic analogue of carbonic anhydrase.

作者信息

Lipton Andrew S, Bergquist Catherine, Parkin Gerard, Ellis Paul D

机构信息

Macromolecular Structure & Dynamics Directorate, WR Wiley Environmental Molecular Sciences Laboratory, Richland, Washington 99352, USA.

出版信息

J Am Chem Soc. 2003 Apr 2;125(13):3768-72. doi: 10.1021/ja021328q.

DOI:10.1021/ja021328q

PMID:12656608

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.

摘要

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。