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首页> 外文期刊>Crystal growth & design >Conformations and binding modes of 2,3,5,6-tetra(2'-pyridyl)pyrazine
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Conformations and binding modes of 2,3,5,6-tetra(2'-pyridyl)pyrazine

机译：2,3,5,6-四（2'-吡啶基）吡嗪的构象和结合​​模式

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摘要

The compound 2,3,,15,6-tetra(2'-pyridyl)pyrazine (tppz) is a remarkably versatile electron donor that displays a wide variety of binding modes. Quantum mechanical calculations on the 14 low energy conformations of tppz indicate a preference for four conformations in methanol and two others in either the gas phase or benzene. The prevalence of a species in solution and its predicted solubility, based on simple dipole moment considerations, provides an explanation for the isolation of different tppz polymorphs from the two solvents. Using a simple system for describing the tppz geometry, a review of previously reported crystal structures of complexes containing tppz as a ligand was conducted. The literature reveals a variety of tppz binding modes, including mono-, bi-, and tridentate coordination to a variety of Lewis acids. In addition to small molecular complexes, tppz-containing macrocycles and one-, two-, and three-dimensional extended chain systems have been characterized. Upon the basis of the analysis of tppz coordination behavior, several new binding modes are proposed that could be used for the construction of novel tppz complexes and supramolecular systems.
机译：化合物2,3，，15,6-四（2'-吡啶基）吡嗪（tppz）是一种用途广泛的电子供体，显示出多种结合模式。对tppz的14个低能构象的量子力学计算表明，优选甲醇中的四个构型以及气相或苯中的另外两个构型。基于简单的偶极矩考虑，溶液中某种物质的普遍性及其预测的溶解度为从两种溶剂中分离出不同的tppz多晶型物提供了解释。使用描述tppz几何形状的简单系统，对先前报告的包含tppz作为配体的复合物的晶体结构进行了综述。文献揭示了多种tppz结合模式，包括与多种Lewis酸的单齿，双齿和三齿配位。除小分子复合物外，还表征了含tppz的大环和一维，二维和三维延伸链系统。在分析tppz配位行为的基础上，提出了几种新的结合方式，可用于构建新型tppz配合物和超分子体系。

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