Theoretical Study on the Structure and Spectra of C62O3

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (11): 1750.

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Theoretical Study on the Structure and Spectra of C₆₂O₃

HAO Ce¹, TENG Qi-Wen¹, WU Shi¹, SHANG Zhen-Feng¹, ZHAO Xue-Zhuang¹, TANG Aao-Qing², FENG Ji-Kang²

1. Department of Chemistry, Nankai University, Tianjin, 300071;
2. Institute of Theoritical Chemistry, Jilin University, Changchun, 130023

Received:1996-11-27 Online:1996-11-24 Published:1996-11-24

Abstract

Abstract: INDO calculation was used to study the two structures of C₆₂O₃:one of C_2v symmetry and the other of C_s symmetry.A patch of topology of C₆₀ was employed to discuss the symmetry of additive and cycloadditive products of C₆₀ and related to ¹³C NMRresults.Stability comparison was made between the devivatives of three-membered and five-membered rings.The calculated electronic spectrum for C₆₂O₃ C_2v)is in agreement with the experimental results.

Key words: C₆₂O₃, Electronic spectra, INDO method, ¹³C NMR

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HAO Ce, TENG Qi-Wen, WU Shi, SHANG Zhen-Feng, ZHAO Xue-Zhuang, TANG Aao-Qing, FENG Ji-Kang. Theoretical Study on the Structure and Spectra of C₆₂O₃[J]. Chem. J. Chinese Universities, 1996, 17(11): 1750.

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Theoretical Study on the Structure and Spectra of C₆₂O₃

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