高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (6): 947.

• 论文 • 上一篇    下一篇

C70R2(R=OH,CH3)的结构和电子光谱

膝启文1, 吴师1, 郝策1, 赵学庄1, 唐敖庆2, 封继康2   

  1. 1. 南开大学化学系, 天津, 300071;
    2. 吉林大学理论化学研究所, 长春, 130021
  • 收稿日期:1996-06-10 出版日期:1997-06-24 发布日期:1997-06-24
  • 通讯作者: 赵学庄
  • 作者简介:滕启文, 女, 34岁, 博士后.滕启文和吴师现在杭州大学化学系.
  • 基金资助:

    国家自然科学基金

Structures and Electronic Spectra of C70R2(R=OH, CH3)

TENG Qi-Wen1, WU Shi1, HAO Ce1, ZHAo Xue-Zhuang1, TANG Au-Chin2, FENG Ji-Kang2   

  1. 1. Department of Chemistry, Nankai University, Tianjin, 300071;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1996-06-10 Online:1997-06-24 Published:1997-06-24

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摘要： INDO方法研究了C70R2(R＝OH,CH3)4种异构体的结构和稳定性,表明1,9－C70(OH)2比7,8－C70(OH)2稳定,两者能量差为38.5kJ/mol,而7,8－C70(CH3)2比1,9－C70(CH3)2能量低23.0kJ/mol.以优化构型为基础,对C70R2(R＝OH,CH3)的电子光谱进行了理论预测.

关键词: C70R2(R＝OH, CH3), 电子光谱, INDO

Abstract: The structures and stabilities of the four isomers of C70R2(R=OH, CH3) were in-vestigated by using INDOmethods. It was indicated that the most stable isomers for C70(OH)2 are 1, 9- and 7, 8-isomers, of which the decrease of energy is 38.5 kJ/mol, and 7, 8-isomer of C70(CH,)2 is more stable than1, 9-isomer by 23. 0 kJ/mol. The theoretical pre-diction for the electronic spectra of C70R2(R=OH, CH3) was performed based on the opti-mised geometries, and the electronic transition was assigned as well as the red-shift of the absorptions was rationalized.

Key words: C70R2(R=OH, CH3), Electronic spectra, INDO

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