高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (9): 1539.

• 研究论文 • 上一篇    下一篇

C36H2异构体的稳定性及其加成位置选择性的研究

杨作银, 王贵昌, 尚贞锋, 潘荫明, 吴本湘, 赵学庄   

  1. 南开大学化学系, 天津 300071
  • 收稿日期:2000-07-03 出版日期:2001-09-24 发布日期:2001-09-24
  • 通讯作者: 赵学庄(1933年出生),男,教授,博士生导师,主要从事理论化学研究.E-mail:zhaoxzh@nankai.edu.cn E-mail:zhaoxzh@nankai.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20073022)资助

Studies on the Stability about C36H2 Isomers and Selection Rules for Choosing Positions in Additive Reaction

YANG Zuo-Yin, WANG Gui-Chang, SHANG Zhen-Feng, PAN Yin-Ming, WU Ben-Xiang, ZHAO Xue-Zhuang   

  1. Department of Chemistry, Nankai University, Tianjin 300071, China
  • Received:2000-07-03 Online:2001-09-24 Published:2001-09-24

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摘要： 使用AM1和PM3两种半经验方法,对所有的C36H2异构体实行非对称性限制的全优化,并结合频率分析及HF/6-31G单点能计算,确定了各异构体的基态结构及其相对稳定性.在此基础上,通过分析加成位置与异构体稳定性之间的关系,得出三条加成位置选择性的规律.最后,利用π-轨道轴矢量(POAV)方法计算了反应前后碳笼中张力的变化.张力与键级分析的结果表明加成位置选择性的规律不是由碳笼释放的张力决定的,而是由C36H2体系的总共轭性质决定的.

关键词: C36H2, 加成位置, 稳定性, 选择性

Abstract: By using AM1 and PM3 methods, the nonrestrictive symmetrical C36 H2 isomers based on symmetrical C36 ( C6v, C6h and D2d ) fullerenes have been exhaustively searched. According to the relationship between isomer stability and adding positions, we have induced three sorts of laws about H2 choosing different places in the additive reactions.The results of the POAVanalysis show that the reactivity is forced by the intensive strains in the C36 cages. On the other hand, in order to form stable compounds, the rules which guide H2 chooses different carbon atoms are mainly determined by the conjugated effects in C36 H2 system, rather than strains released in C36 cages.

Key words: C36 H2, Adding sites, Stability, Selectivity

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