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首页> 外文期刊>Crystal growth & design >H2O-Involved Hydrogen Bonds in Pseudo-Double-Decker Supramolecular Structure of 1,8,15,22-Tetrasubstituted Phthalocyaninato Zinc Complex
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H2O-Involved Hydrogen Bonds in Pseudo-Double-Decker Supramolecular Structure of 1,8,15,22-Tetrasubstituted Phthalocyaninato Zinc Complex

机译：1,8,15,22-四取代酞菁锌锌配合物的伪双层超分子结构中的H2O涉及的氢键

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摘要

A novel dimeric supramolecular structure, {Zn[Pc(alpha-OC5H11)(4)]center dot H2O12, formed from two molecules of 1,8,15,22-tetrakis(3-pentyloxy)phthalocyaninato zinc complex was revealed by X-ray single crystal analysis. With the help of the oxygen atom from the alkoxy substituent attached at the nonperipheral position of the phthalocyanine ring, each H2O forms two hydrogen bonds, connecting two phthalocyanine molecules to form a pseudo-double-decker supramolecular structure in the crystals with a ring-to-ring separation of 3.728 angstrom. This, to the best of our knowledge, represents the first example of supramolecular structure formed from phthalocyanine complexes with transition metals via H2O-involved hydrogen bonding interaction. To enhance understanding of the existence of hydrogen bonds in the solid-state crystal structure of this compound, theoretical calculations on the stabilization energy in a system composed of two Zn[PC(alpha-OC5H11)(4)] moieties as well as in the supramolecular structure {Zn[Pc(alpha-OC5H11)(4)]center dot H2O12 have been performed using the density functional theoretical method. Comparison of the calculated stabilization energy between these two systems together with the natural bond orbital analysis over the later supramolecular structure reveals the dominant H2O-involved hydrogen bonding interaction over the pi-pi interaction in {Zn[Pc(alpha-OC5H11)(4)]center dot H2O12.
机译：X-揭示了一种新颖的二聚超分子结构，{Zn [Pc（alpha-OC5H11）（4）]中心点H2O12，由两个分子的1、8、15、22-四（3-戊氧基）酞菁锌络合物形成。射线单晶分析。借助于在酞菁环的非周边位置连接的烷氧基取代基上的氧原子，每个H2O形成两个氢键，连接两个酞菁分子，在晶体中形成一个伪双层超分子结构，并带有环环间距为3.728埃。据我们所知，这是由酞菁与过渡金属通过H2O参与的氢键相互作用形成的超分子结构的第一个例子。为了增强对该化合物的固态晶体结构中氢键的存在的了解，对由两个Zn [PC（alpha-OC5H11）（4）]部分组成的系统中的稳定能进行理论计算超分子结构{Zn [Pc（alpha-OC5H11）（4）]中心点H2O12已使用密度泛函理论方法进行了研究。比较这两个系统之间的计算稳定能以及对后来的超分子结构的自然键轨道分析，发现在{Zn [Pc（alpha-OC5H11）（4） ]中心点H2O12。

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