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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Thymine-substituted nitronyl nitroxide biradical as a triplet (S=1) component for bio-inspired molecule-based magnets
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Thymine-substituted nitronyl nitroxide biradical as a triplet (S=1) component for bio-inspired molecule-based magnets

机译：胸腺嘧啶取代的硝酰基硝基氧双自由基作为三重态（S = 1）组分，用于生物启发的分子基磁体

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As a novel crystal engineering approach to organic molecule-based magnets, we have proposed a strategy of bio-inspired molecular assemblage based on intermolecular hydrogen bonding. Complementary hydrogen bonding between nucleobases as found in DNA is a promising non-covalent interaction for controlling the molecular arrangement of open-shell building block molecules. The hydrogen bonding of complementary nucleobases substituted with radical entities of different spin quantum numbers S, e.g., S = 1 and S = 1/2, gives rise to a heteromolecular aggregation of the S = 1 and S = 1/2 entities, leading to organic ferrimagnetics. In this study, we have designed and synthesized a thymine-substituted nitronyl nitroxide biradical (1) as a triplet (S = 1) component for the bio-inspired ferrimagnetic system. The molecular ground state of 1 has been found to be triplet (S = 1) with a singlet-triplet energy gap of 2J/k(B) = 21.4 K from magnetic susceptibility measurements. It has been found from X-ray structure analyses that the molecules form hydrogen-bonded aggregates in the crystalline solid state, in which the thymine moiety plays a primary role in the molecular packing. The ground-state triplet biradical serves as an S = 1 building block for bio-inspired molecule-based magnets with hydrogen-bonded nucleobase pairings. (c) 2006 Elsevier Ltd. All rights reserved.
机译：作为一种基于有机分子磁体的新型晶体工程方法，我们提出了一种基于分子间氢键的生物启发分子组装策略。 DNA中存在的核碱基之间的互补氢键是一种有前途的非共价相互作用，可用于控制开壳构件分子的分子排列。互补核碱基的氢键被不同自旋量子数S（例如S = 1和S = 1/2）的自由基实体取代，导致S = 1和S = 1/2实体的异分​​子聚集，从而导致有机亚铁磁。在这项研究中，我们已经设计并合成了胸腺嘧啶取代的硝酰基硝基氧双自由基（1），作为生物激发的亚铁磁系统的三重态（S = 1）组件。通过磁化率测量发现，分子基态1为三重态（S = 1），单重态-三重态能隙为2J / k（B）= 21.4K。从X射线结构分析发现，分子以结晶固态形成氢键结合的聚集体，其中胸腺嘧啶部分在分子堆积中起主要作用。基态三重态双自由基是具有氢键合核碱基对的生物启发分子基磁体的S = 1结构单元。 （c）2006 Elsevier Ltd.保留所有权利。

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