Solid-State 67Zn NMR spectroscopic studies and ab initio molecular orbital calculations on a synthetic analogue of carbonic anhydrase.
Solid-State 67Zn NMR spectroscopic studies and ab initio molecular orbital calculations on a synthetic analogue of carbonic anhydrase.
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对碳酸酐酶的合成类似物进行固态 67Zn NMR 光谱研究和从头算分子轨道计算。
DOI：
10.1021/ja021328q
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发表时间：
2003
期刊：
影响因子：
--
通讯作者：
Ellis,PaulD
中科院分区：
文献类型：
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作者：
Lipton,AndrewS;Bergquist,Catherine;Parkin,Gerard;Ellis,PaulD
通过低温固态67 Zn核磁共振谱研究了三（吡唑基）氢硼锌配合物[TpBut，Me]ZnX（其中X = Br、Cl和OH）。锌的四极耦合常数Cq的值随着结合取代基X的电负性单调增加，例如，Br < Cl <OH。对甲基咪唑配合物[（MeImH）3Zn（OH）]+作为碳酸酐酶活性中心模型的计算表明，计算的电场梯度张量与[TpBut，Me]ZnOH的实验值和计算值吻合得很好.
The tris(pyrazolyl)hydroborato zinc complexes [TpBut,Me]ZnX (where X = Br, Cl, and OH) have been examined by low-temperature solid-state67Zn 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)3Zn(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 [TpBut,Me]ZnOH.