Theoretical Study on Structure,Electronic Spectra and13C NMR spectra of C60O3

Abstract

Abstract: Various possible isomers of C₆₀O₃ were studied by using INDO methods. The calculation results suggest that the addition take place readily on the 6-6 bonds near to the epoxide structure. Among the possible isomers, the isomer in which all the three epoxides of 6-6 bond are on one six-membered ring is the most stable one. The other two isomers C₂, C_s with the third oxygen being added on the adjacent six membered ring's 6-6 bond are also stable. The calculated ¹³C NMR spectra of C₂ and C_s are consistent well with those of experiment. The calculated electronic spectra of C₆₀O₃ is of prediction. Maybe, C₆₀O₃ has a good reactivity.

Key words: C₆₀O₃, Epoxide structure, Electronic spectra

CLC Number:

O641.12

TrendMD:

TIAN Wei-Quan, FENG Ji-Kang, GE Mao-Fa, REN Ai-Min, LI Zhi-Ru, HUANG Xu-Ri, SUN Chia-Chung. Theoretical Study on Structure,Electronic Spectra and₁₃C NMR spectra of C₆₀O₃[J]. Chem. J. Chinese Universities, 1998, 19(3): 446.

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Theoretical Study on Structure,Electronic Spectra and₁₃C NMR spectra of C₆₀O₃

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