三氮宾分子的磁性设计

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (5): 757.

三氮宾分子的磁性设计

路慧哲, 博强, 仇永清, 赵成大

东北师范大学化学系, 长春, 130024

收稿日期:1996-05-02 出版日期:1997-05-24 发布日期:1997-05-24
通讯作者: 赵成大.
作者简介:路慧哲, 女, 25岁, 硕士, 助教.现在中国农业大学工作.
基金资助:
国家自然科学基金

Magnetic Design of Trinitrene

LU Hui-Zhe, FU Qiang, QIU Yong-Qing, ZHAO Cheng-Da

Department of Chemistry, Northeast Normal University, Changchun, 130024

Received:1996-05-02 Online:1997-05-24 Published:1997-05-24

摘要/Abstract

摘要： 采用量子化学GAUSSIAN 94 abinitioUHF方法和STD－3G基组设计了一系列三氮宾分子,讨论了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,有效交换积分值随取代基的变化而变化.其中一种具有较低的总能量和高的有效交换积分值的分子,可期望被合成.

关键词: 三氮宾, 高自旋态, 低自旋态, 有效交换积分

Abstract: The molecular structures and magnetism of a series of trinitrenes were designed by ab initio UHFmethod 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 J_ab change with different substituents.One of these values we proposed is expected to be synthesized because of its high J_ab value and low total energy.

Key words: Trinitrene, High spin state, Low spin state, Effective exchange integral

TrendMD:

路慧哲, 博强, 仇永清, 赵成大. 三氮宾分子的磁性设计. 高等学校化学学报, 1997, 18(5): 757.

LU Hui-Zhe, FU Qiang, QIU Yong-Qing, ZHAO Cheng-Da. Magnetic Design of Trinitrene. Chem. J. Chinese Universities, 1997, 18(5): 757.