Quantum Chemical Studies on the Structures and Spectra for the Addition Product C2H5C60H

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (10): 1583.

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Quantum Chemical Studies on the Structures and Spectra for the Addition Product C₂H₅C₆₀H

TENG Qi-Wen¹, FENG Ji-Kang¹, WU Shi¹, SUN Chia-Chong²

1. Department of Chemistry, Jilin University, Changchun, 130023;
2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023

Received:1994-10-19 Revised:1995-04-27 Online:1995-10-24 Published:1995-10-24

Abstract

Abstract: The INDO series of methods have been used to study the structures for two kinds of isomers, which are 1,2-addition and 1,4-addition of the product C₂H₅C₆₀H. It is indicated that 1,2-C₂H₅C₆₀H has the Cs symmetry, but 1,4-C₂H₅C₆₀H has no symmetries, furthermore the total energy of 1,2-C₂H₅C₆₀H isomer is lower than that of 1,4-C₂H₅C₆₀H. The electronic spectra for both the isomers have been calculated based on the optimized geometries and the reason for the red-shift of the spectra has been discussed. Meanwhile the NMR spectra of both the isomers have been explored.

Key words: C₂H₅C₆₀H, INDO, Electronic spectra, NMR spectra

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TENG Qi-Wen, FENG Ji-Kang, WU Shi, SUN Chia-Chong . Quantum Chemical Studies on the Structures and Spectra for the Addition Product C₂H₅C₆₀H[J]. Chem. J. Chinese Universities, 1995, 16(10): 1583.

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Quantum Chemical Studies on the Structures and Spectra for the Addition Product C₂H₅C₆₀H

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