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首页> 外文期刊>Chemistry: A European journal >Towards Magnetic Carbo-meric Molecular Materials
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Towards Magnetic Carbo-meric Molecular Materials

机译：迈向磁性碳分子材料

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摘要

Numerous studies have underlined the putative diradical character of -conjugated molecules that can be described by closed-shell Lewis structures, for instance, p-dimethylene p-n phenylenes, or long polyacenes. In the latter compounds, the only way to save the aromaticity of the six-membered rings is to give up the Lewis electron pairing in the singlet biradical ground state. The present work considers the possibility of doing the same by using the basic C-2 units of carbo-meric architectures. A series of acyclic and cyclic carbo-meric architectures is studied by using UB3LYP DFT broken-symmetry calculations, including spin decontaminations and subsequent geometry optimization of the singlet diradical. The C-2 units are shown to stabilize the singlet biradical by spin delocalization, two of them playing approximately the same role as one radical-insulating 1,4 phenylene moiety. The results are generalized to the investigation of open-shell polyradical singlet states of rigid hydrocarbon structures, the symmetry and rigidity of which can assist cooperativity and self spin polarization effect. Several synthesis targets with challenging magnetic/spin properties are suggested in the carbo-mer series.
机译：大量研究强调了-共轭分子的推定双自由基特性，其可以用闭壳路易斯结构描述，例如对-二亚甲基对-n-亚苯基或长聚苯乙炔。在后一种化合物中，保存六元环芳香性的唯一方法是放弃单线双自由基基态的路易斯电子对。目前的工作考虑了通过使用卡波姆体系结构的基本C-2单元进行相同操作的可能性。通过使用UB3LYP DFT断裂对称性计算，研究了一系列非循环和循环的碳数字体系结构，包括自旋去污和单线双自由基的后续几何优化。显示C-2单元通过自旋离域来稳定单线双自由基，其中两个与一个自由基绝缘的1,4亚苯基部分起大约相同的作用。结果被推广到刚性烃结构的开壳多自由基单重态的研究，其对称性和刚性可以帮助协同作用和自旋极化作用。卡波姆系列中提出了几种具有挑战性的磁性/自旋特性的合成靶标。

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