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杂环做铁磁耦合单元的三自由基体系的理论研究 被引量：2

Theory study on triradicals systems with heterocycles as ferromagnetic coupling units
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摘要 设计了以吡啶、嘧啶、三嗪为耦合单元、以6种自由基为自旋中心的三自由基体系,通过密度泛函方法进行了计算,比较了同一自由基不同体系高自旋态稳定性,比较了同一体系不同自由基高自旋态稳定性.结果表明:3个自由基体系的高自旋态的能量是可信的,而对低自旋态的能量计算自旋污染很严重;自由基.NH2+的稳定性最高,自由基HNO.的稳定性最低,氮卡宾稳定性高于卡宾;用嘧啶做铁磁耦合单元的体系比用吡啶和三嗪做耦合单元的体系稳定性高. Noval stable high spin moleculars are designed using six radicals as spin-containing （SC） fragment, pyridine, pyrimidine and triazine as a ferromagnetic coupling （FC） unit. By using quantum chemical DFT methods, these energies of the high spin state in triradicals systems are trustful,and the stronger spin contaminant in these energies of the low spin state are found. The stabilities of spin multiplicities of ground states was investigated between different radicals in one system, it is found the stabilities of spin multiplicities of ground states of · NH2^＋ is highest, and that of HNO· is lowest, that of nitrocarbene is higher than that of carbene. The stabilities of spin multiplicities of ground states was investigated between different systems in one radical, the stabilities of spin multiplicities of ground states in the system of pyrimidine as FC is higher than that of pyridine and triazine as FC.
作者 王立敏 储德清 张景萍 王荣顺
机构地区 天津工业大学材料化工学院 东北师范大学化学学院
出处 《东北师大学报（自然科学版）》 CAS CSCD 北大核心 2006年第2期72-75,共4页 Journal of Northeast Normal University(Natural Science Edition)
基金 国家自然科学基金资助项目(29804002 20274006) 天津工业大学校内基金资助项目(029307)
关键词 吡啶 嘧啶 三嗪 三自由基 密度泛函理论 自旋污染 高自旋态 pyridine pyrimidine triazine triradicals DFT spin contaminant high spin
分类号 O641 [理学—物理化学]
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参考文献13

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同被引文献17

  • 1储德清,王立敏,张景萍,王荣顺.以杂环做端基的高自旋双自由基分子的理论研究[J].东北师大学报（自然科学版）,2007,39(1):81-83. 被引量：6
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  • 9BARCLAY T M,HICKS R G,LEMAIRE M T,et al.Structure and magnetic properties of a nickel (Ⅱ) complex of a tridentate verdazyl radical:strong ferromagnetic metal-radical exchange coupling[J].Chem Comm,2000,21:2 141-2 142.
  • 10ITOH K, KINOSHITA M. Molecular magnetism mew magnetic materials[ M]. Tokyo: Gordon and Breach, 2000.

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东北师大学报（自然科学版）
2006年 第2期

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