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Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (10): 1926.

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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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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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