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Four-Center Nodes: Supramolecular Synthons Based on Cyclic Halogen Bonding

机译：四中心节点：基于循环卤素键合的超分子合成物

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摘要

The isocyanide trans-[PdBr_2(CNC_6H_4-4-X')_2] (X'= Br, I) and nitrile trans-[PtX_2(NCC_6H_4-4-X')_2] (X/X'=Cl/Cl, Cl/ Br, Br/Cl, Br/Br) complexes exhibit similar structural motif in the solid state, which is determined by hitherto unreported four-center nodes formed by cyclic halogen bonding. Each node is built up by four Type II C-X'···X-M halogen- bonding contacts and include one Type I M-X···X-M interaction, thus giving the rhombic-like structure. These nodes serve as supramolecular synthons to form 2D layers or double chains of molecules linked by a halogen bond. Results of DFT calculations indicate that all contacts within the nodes are typical noncovalent interactions with the estimated strengths in the range 0.6-2.9 kcalmol~(-1).
机译：异氰酸酯转换 - [PDBR_2（CNC_6H_4-4-X'）_ 2]（X'= BR，I）和腈反转换 - [PTX_2（NCC_6H_4-4-X'）_ 2]（X / X'= CL / CL， Cl / Br，Br / C1，Br / Br）配合物在固态中表现出类似的结构基序，其由迄今为止通过环状卤素键合形成的迄今未报告的四中心节点确定。 每个节点由四种II C-X'····卤素键合触点构建，并包括一个I型M-X····X-M相互作用，从而给出菱形结构。 这些节点用作超分子合成器，以形成由卤素键连接的2D层或双链。 DFT计算的结果表明节点内的所有触点是与0.6-2.9 kcalmol〜（-1）范围内的估计强度的典型非共价相互作用。

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  • 来源
    《Chemistry: A European journal》 |2019年第60期|共5页
  • 作者

    Mariya A. Kryukova; Daniil M. Ivanov; Mikhail A. Kinzhalov; Alexander S. Novikov; Andrey S. Smirnov; Nadezhda A. Bokach; Vadim Yu. Kukushkin;

  • 作者单位

    Institute of Chemistry Saint Petersburg State University Universitetskaya Nab. 7/9 199034 Saint Petersburg (Russian Federation);

    Institute of Chemistry Saint Petersburg State University Universitetskaya Nab. 7/9 199034 Saint Petersburg (Russian Federation);

    Institute of Chemistry Saint Petersburg State University Universitetskaya Nab. 7/9 199034 Saint Petersburg (Russian Federation);

    Institute of Chemistry Saint Petersburg State University Universitetskaya Nab. 7/9 199034 Saint Petersburg (Russian Federation);

    Institute of Chemistry Saint Petersburg State University Universitetskaya Nab. 7/9 199034 Saint Petersburg (Russian Federation);

    Institute of Chemistry Saint Petersburg State University Universitetskaya Nab. 7/9 199034 Saint Petersburg (Russian Federation);

    Institute of Chemistry Saint Petersburg State University Universitetskaya Nab. 7/9 199034 Saint Petersburg (Russian Federation);

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 应用化学;
  • 关键词

    crystal engineering; four-center nodes; halogen bonding; noncovalent interactions; supramolecular synthons;

    机译：水晶工程;四中心节点;卤素键合;非共价相互作用;超分子合成器;

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