![刘连栋：Intermolecular Magnetic Coupling Mechanism for a New Ionic Pair Salt [Ni（bpy）3][Ni（mnt）2]2论文](https://www.lw50.cn/thumb/d3ffd61f278000a887c297bf.webp)
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作者刘连栋,郑鲁沂,陈雪雪,迟颜辉,石敬民,陈德展（2019）在《Intermolecular Magnetic Coupling Mechanism for a New Ionic Pair Salt [Ni（bpy）3][Ni（mnt）2]2》一文中研究指出：A new ionic pair salt [Ni（bpy）3][Ni（mnt）2]2（mnt = 1,2-dicyanoethane-1,2-dithiolate） has been prepared and its crystal structure was determined by X-ray crystallography at 293, 200 and 100 K. In the mononuclear radical anionic complex, the nickel ion assumes a slightly distorted square-planar geometry. There is a special kind of stacking interactions at each temperature（i.e., Model A at 293 K, Model B at 200 K and Model C at 100 K）. The variable-temperature magnetic moments indicate that there is a strong anti-ferromagnetic interaction between the adjacent p-p stacking mononuclear radical anionic complexes and especially the anti-ferromagnetic coupling strength is close to the diamagnetism at 100 K. The theoretical calculations reveal for the first time that the spin densities between the short contact atoms are β state and the anti-ferromagnetic coupling property of this crystal may be related to the β state spin densities between the short contact atoms. The theoretical calculations further confirm that the strong anti-ferromagnetic coupling strength should be relevant to the larger spin densities on the short contact atoms and the larger overlap integrals between the short contact atoms.
Abstract
A new ionic pair salt [Ni（bpy）3][Ni（mnt）2]2（mnt = 1,2-dicyanoethane-1,2-dithiolate） has been prepared and its crystal structure was determined by X-ray crystallography at 293, 200 and 100 K. In the mononuclear radical anionic complex, the nickel ion assumes a slightly distorted square-planar geometry. There is a special kind of stacking interactions at each temperature（i.e., Model A at 293 K, Model B at 200 K and Model C at 100 K）. The variable-temperature magnetic moments indicate that there is a strong anti-ferromagnetic interaction between the adjacent p-p stacking mononuclear radical anionic complexes and especially the anti-ferromagnetic coupling strength is close to the diamagnetism at 100 K. The theoretical calculations reveal for the first time that the spin densities between the short contact atoms are β state and the anti-ferromagnetic coupling property of this crystal may be related to the β state spin densities between the short contact atoms. The theoretical calculations further confirm that the strong anti-ferromagnetic coupling strength should be relevant to the larger spin densities on the short contact atoms and the larger overlap integrals between the short contact atoms.
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论文作者分别是来自Chinese Journal of Structural Chemistry的刘连栋,郑鲁沂,陈雪雪,迟颜辉,石敬民,陈德展，发表于刊物Chinese Journal of Structural Chemistry2019年10期论文，是一篇关于,Chinese Journal of Structural Chemistry2019年10期论文的文章。本文可供学术参考使用，各位学者可以免费参考阅读下载，文章观点不代表本站观点，资料来自Chinese Journal of Structural Chemistry2019年10期论文网站，若本站收录的文献无意侵犯了您的著作版权，请联系我们删除。