高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (10): 1926.

• 研究论文 • 上一篇    下一篇

异构体C36O的结构及其相对稳定性的理论研究

杨作银, 李瑞芳, 杨霞, 王贵昌, 尚贞峰, 潘荫明, 吴本湘, 赵学庄   

  1. 南开大学化学系, 天津　300071
  • 收稿日期:2001-09-27 出版日期:2002-10-24 发布日期:2002-10-24
  • 通讯作者: 赵学庄(1933年出生),男,硕士,教授,博士生导师,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

The Theoretical Studies on the Structures and Relative Stability of Isomers of C36O

YANG Zuo-Yin, LI Rui-Fang, YANG Xia, 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:2001-09-27 Online:2002-10-24 Published:2002-10-24

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摘要： 用abinitio方法和HF/STO-3G基组对Fullerenes的环氧衍生物C36O所有可能的异构体进行非对称性限制下的结构优化,结合HF/6-31G水平上的单点能计算,确定其相对稳定性,得到等能量异构体的结构.张力分析的结果表明,C—O—C形成的三元环氧桥显著地削弱作用点附近C原子上所释放的张力,决定环氧位置选择性的关键因素不是碳笼上C原子的张力.对等能量异构体的红外光谱进行了理论预测.

关键词: C36O, 相对稳定性, 张力, 红外吸收谱

Abstract: All of the isomers, C36O, have been optimized under the conditions of unrestrictive symmetries with the ab initio calculations and the HF/STO-3G base sets. The results of the total energies (HF/6-31G) suggest that there are iso-energy and most stable isomers formed on C6v or D2d symmetrical cages of C36. The strain analyses show that the relative stability of these isomers are not corresponding with the strains released in their cages. In comparison with C36(OH)2, the carbon atoms around the addition sites in C36O have greater strains because of the three-membered ring which is composed of C-O-C. At last in this paper, the IR absorption spectroscopies of the iso-energy of the isomers have been predicted theoretically.

Key words: C36O, Relative stability, Strains, IR absorption spectroscopies

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