碳酸酐酶活性部位模型化合物{η~3-HB(3-Phpz)_3ZnX}(X=Cl^-,Br^-,I^-,NO_3^-)的合成、表征及量子化学研究

Studies on the Synthesis, Characterization and Quantum Chemistry of Carbonic Anhydrase Active Site Model Compounds {η~3 - HB(3-Phpz)_3ZnX} (X = Cl^- ,Br^- ,I^- ,NO_3^-)

制备了碳酸酐酶活性中心模型化合物{η~3-HB(3-Phpz)_3ZnX}[Ph=苯基,pz=吡唑,X=Cl^-(1),Br^-(2),I^-(3),NO_3^-(4)],通过元素分析,IR,~1HNMR对其结构进行了表征.依据模型化合物2的晶体结构数据,采用量子化学 DV-Xα方法计算了2以及{η~3-HB(3-Phpz)_3ZnOH}模型的分子轨道、键级和原子电荷,讨论了模型化合物分子的活泼原子和活泼基团.

The active site model compounds[η3 - HB(3 - Phpz)3ZnX] [X= Cl- (1) ,Br-(2), I-(3), NO3- (4) ] of the carbonic anhydrase have been prepared and characterized by elemental analysis,IR/H NMR spectrum. The molecular orbital,bond grade and the atomic charge of themodel compound 2 as well as the model [η3 - HB(3 - Phpz)3ZnOH] were calculated by DV - Xa method. According to the calculated results the active atoms and active groups in model compounds are discussed.