P-KAPPA-A OF ZINC-BOUND WATER AND NUCLEOPHILICITY OF HYDROXO-CONTAINING SPECIES - ABINITIO CALCULATIONS ON MODELS FOR ZINC ENZYMES
P-KAPPA-A OF ZINC-BOUND WATER AND NUCLEOPHILICITY OF HYDROXO-CONTAINING SPECIES - ABINITIO CALCULATIONS ON MODELS FOR ZINC ENZYMES
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DOI：
10.1021/ic00333a004
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发表时间：
1990-04-18
影响因子：
4.6
通讯作者：
TARANTELLI, F
中科院分区：
文献类型：
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作者：
BERTINI, I;LUCHINAT, C;TARANTELLI, F
对一系列含配位水分子的锌配合物进行了从头算Hartree-Fock计算，以了解控制配位水的pAfa和Zn-OH和Zn-OH 2基团的亲核性的因素。所研究的体系包括Zn（NH_3）_2OH ~（2+）（= 3-5）、Zn（NH_3）_2（OCOH）OH ~（2+）、Zn（NH_3）_2（SCH_3）OH ~（2+）、Zn-（NH_3）（SCH_3）_2OH ~（2+）以及它们的去质子化伙伴。提出了各种化合物的亲核性的顺序，以及水络合物的酸度的顺序。后一种顺序与金属蛋白中的值进行比较。
Ab initio Hartree-Fock calculations have been performed on a series of zinc complexes containing a coordinated water molecule in order to understand the factors governing the pAfa of the coordinated water and the nucleophilicity of the Zn-OH and Zn-OH2 groups. The systems investigated include Zn (NH3)„OH22+(= 3-5), Zn (NH3) 2 (OCOH) OH2+, Zn (NH3) 2 (SCH3) OH2+, Zn-(NH3)(SCH3) 2OH2, and their deprotonated partners. The order of nucleophilicity for the various compounds is presented, as well as the order of acidity of the aqua complexes. Thelatter order is compared with the values found in metalloproteins.