Activation of water bound with Zn²⁺ has attracted much attention as an artificial model of natural enzymes. Despite many attempts, water activation accompanied with a change in the coordination geometry of Zn²⁺ in complexes remains a challenge. In this study, we discover a new structure that is composed of partially protonated zinc phthalocyanine (ZnPc), hydroxide ion, and tris(pentafluorophenyl)borane (TPFB). The coordination of TPFB with water bounded with ZnPc results in the dissociation of water, and the dissociated proton from water moves to one nitrogen atom of the phthalocyanine ring through the intramolecular proton transfer. On the basis of this reaction, the coordination geometry transforms from a five‐coordinated to a distorted tetrahedral species. The Zn²⁺‐bound hydroxide nucleophile in the ZnPc‐TPFB complex attacks amide of ε‐caprolactam to produce hydrolyzed 6‐aminohexanoic acid in toluene.

中文翻译：

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三（五氟苯基）硼烷活化酞菁锌活性部位腔中的水

作为天然酶的人工模型，与Zn ²⁺结合的水的活化引起了广泛的关注。尽管进行了许多尝试，但是水活化以及配合物中Zn ²⁺配位几何形状的变化仍然是一个挑战。在这项研究中，我们发现了一种新的结构，该结构由部分质子化的酞菁锌（ZnPc），氢氧根离子和三（五氟苯基）硼烷（TPFB）组成。TPFB与以ZnPc结合的水的配位导致水的离解，水的离解质子通过分子内质子转移移动到酞菁环的一个氮原子上。在此反应的基础上，配位几何形状从五配位转变为扭曲的四面体物种。锌²⁺ZnPc-TPFB复合物中结合的氢氧化亲核试剂攻击ε-己内酰胺的酰胺，从而在甲苯中产生水解的6-氨基己酸。