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首页> 外文期刊>RSC Advances >Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d]bis(thiazole)-based ligand
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Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d]bis(thiazole)-based ligand

机译：使用Pyrrolo [2,3-D：5,4-D]双（噻唑）基配体的钒 - 有机配位聚合物中的磁性排序

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摘要

Here we present the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature T-C of approximate to 110 K, a coercive field of approximate to 5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)(approximate to 2) (V(TCNE)(approximate to 2)). This material was prepared using a new tetracyano-substituted quinoidal organic small molecule 7 based on a tricyclic heterocycle 4-hexyl-4H-pyrrolo[2,3-d:5,4-d]bis(thiazole) (C-6-PBTz). Single crystal X-ray diffraction of the 2,6-diiodo derivative of the parent C-6-PBTz, showed a disordered hexyl chain and a nearly linear arrangement of the substituents in positions 2 and 6 of the tricyclic core. Density functional theory (DFT) calculations indicate that C-6-PBTz-based ligand 7 is a strong acceptor with an electron affinity larger than that of TCNE and several other ligands previously used in molecular magnets. This effect is due in part to the electron-deficient thiazole rings and extended delocalization of the frontier molecular orbitals. The ligand detailed in this study, a representative example of fused heterocycle aromatic cores with extended conjugation, introduces new opportunities for structure-magnetic-property correlation studies where the chemistry of the tricyclic heterocycles can modulate the electronic properties and the substituent at the central N-position can vary the spatial characteristics of the magnetic polymer.
机译：在这里，我们介绍了具有稳健磁级的混合钒 - 有机协调聚合物的合成和表征，近似约为110k的居里温度Tc，逼近5 k的矫顽磁场，最大质量磁化为约一半基准铁磁磁性钒（四环乙烯）（近似为2）（v（tcne）（近似为2））。使用基于三环杂环4-己基-4H-Pyrrolo [2,3-D：5,4-D]双（噻唑）（C-6-PBTZ）制备该材料制备的使用新的四环杂环型Quinoidal有机小分子7制备）。单晶体C-6-PBTZ的2,6-二碘氧衍生物的单晶X射线衍生物显示出无序的己基链和三环芯的位置2和6中的取代基的几乎线性排列。密度函数理论（DFT）计算表明基于C-6-PBTZ的配体7是具有大于TCNE的电子亲和性的强受体，以及先前用于分子磁体的几种其他配体。这种效果部分是由于电子缺陷的噻唑环和边界分子轨道的延长的临时化。本研究中详述的配体，融合杂环芳香核的具有扩展缀合的代表性实例，引入了结构 - 磁性性质相关性研究的新机会，其中三环杂环的化学物质可以调节中央N-中央的电子性质和取代基位置可以改变磁性聚合物的空间特性。

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