Theoretical Studies on the Structures and Electronic Spectra and NMR Spectra of Various Possible Isomers of C60O2

Abstract

Abstract: Intermediate Neglect Differential Overlap (INDO) calculations were employed to study the six possible isomers of C₆₀O₂,the two oxygens were added to the edges 6-6 ring or the 5-6 ring to form an epoxide structure with C₅ symmetry.The calculation results indicate that the structure of C₆₀O₂ in which the two oxygen atoms are added to the two double-bonds of the same six-membered ring to form epoxide is the most stable,and the C-Cbonds of epoxide are not broken.The calculated electronic spectra are in good agreement with recent experimental results.The C-Cbond in the hexagon of epoxide in C₆₀O₂(C₅) has a large bond order with a high activity and maybe C₆₀O₂ has a high reactivity.

Key words: C₆₀O₂(Cs), Structure, Electronic spectra, ¹³C NMR

CLC Number:

O641.12

TrendMD:

TIAN Wei-Quan, FENG Ji-Kang GE Mao-Fa, REN Ai-Min, LI Zhi-Ru, SUN Chia-Chung. Theoretical Studies on the Structures and Electronic Spectra and NMR Spectra of Various Possible Isomers of C₆₀O₂[J]. Chem. J. Chinese Universities, 1997, 18(7): 1125.

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Theoretical Studies on the Structures and Electronic Spectra and NMR Spectra of Various Possible Isomers of C₆₀O₂

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