Quantum Chemical Studies on the Structures and Spectra for the Addition Product HC60CH2C6H5

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (8): 1346.

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Quantum Chemical Studies on the Structures and Spectra for the Addition Product HC₆₀CH₂C₆H₅

CHEN Zhong-Fang¹, TENG Qi-Wen¹, WU Shi¹, PAN Yin-Ming¹, ZHAO Xue-Zhuang¹, TANG An-Chin², FENG Ji-Kang²

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

Received:1996-08-19 Online:1997-08-24 Published:1997-08-24

Abstract

Abstract: The INDOseries methods have been used to study the structures for the two kinds of isomers, which are 1, 2-addition and 1, 4-addition of HC₆₀CH₂C₆H_5. It is indicated that 1,2-HC₆₀CH₂C₆H₅ has Cs symmetry, while 1,4-HC₆₀CH₂C₆H₅ has no symmetry. Fur-thermore, the total energy of 1, 2-isomer is higher than that of 1, 4-isomer. The electronic spectra for both isomers have been calculated based on the optimized geometries and the rea-son for the red-shift of the spectra has been discussed.

Key words: HC₆₀CH₂C₆H₅, UV spectra, INDO

CLC Number:

O641.12

TrendMD:

CHEN Zhong-Fang, TENG Qi-Wen, WU Shi, PAN Yin-Ming, ZHAO Xue-Zhuang, TANG An-Chin, FENG Ji-Kang. Quantum Chemical Studies on the Structures and Spectra for the Addition Product HC₆₀CH₂C₆H₅[J]. Chem. J. Chinese Universities, 1997, 18(8): 1346.

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Quantum Chemical Studies on the Structures and Spectra for the Addition Product HC₆₀CH₂C₆H₅

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