| 三氮宾分子的磁性设计 |
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| 引用本文： | 路慧哲,傅强.三氮宾分子的磁性设计[J].高等学校化学学报,1997,18(5):757-759. |
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| 作者姓名： | 路慧哲 傅强 |
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| 作者单位： | 东北师范大学化学系!长春，130024 |
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| 摘 要： | 采用量子化学ＧＡＵＳＳＩＡＮ９４ａｂｉｎｉｔｉｏＵＨＦ方法和ＳＴＯ－３Ｇ基组设计一系列三氮宾分子，讨论分子的几何结构和取代基对其磁性的影响，计算结果表明，这些分子都具有铁磁性并有高自旋基态，有效交换积分值随代基的变化而变化，其中一种具有较代的总能量和高的有效交换积分值的分子，可期望被合成。
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| 关 键 词： | 三氮宾 高自旋态 低自旋态 氮宾 磁性设计 |
Magnetic Design of Trinitrene |
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| LU Hui-Zhe, FU Qiang, QIU Yong-Qing, ZHAO Cheng-Da.Magnetic Design of Trinitrene[J].Chemical Research In Chinese Universities,1997,18(5):757-759. |
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| Authors: | LU Hui-Zhe FU Qiang QIU Yong-Qing ZHAO Cheng-Da |
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| Abstract: | The molecular structures and magnetism of a series of trinitrenes were designed by ab initio UHF method and their magnetism was discussed on the basis of considering the effects of geometries and substituents. The results indicate that these molecules are all ferromagnetic and have high spin states. The values of Jab change with different substituents.One of these values we proposed is expected to be synthesized because of its high Jab value and low total energy. |
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| Keywords: | Trinitrene High spin state Low spin state Effective exchange integral |
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