Theoretical Studies on the Stabilities of All Possible C40H2 Isomers

Abstract

Abstract: The electronic structures of all possible C₄₀H₂ isomers and C₄₀ based on D_5d symmetry have been calculated with no symmetry constraints at the AM1 and PM3 semiempirical molecular orbital levels. Some rules on addition of H₂ to C₄₀ are predicted from the calculations of 51 isomers. Three sorts of main influence factors on isomers stabilities and adding positions, namely, (1) geometric structure of C₄₀, (2) conjugative effect and (3) charge population, are discussed.

Key words: Semiempirical methods, C₄₀H₂ isomers, Stability, Infrared spectroscopy

CLC Number:

O641

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YANG Xia, WANG Gui-Chang, SHANG Zhen-Feng, YANG Zuo-Yin, PAN Yin-Ming, ZHAO Xue-Zhuang. Theoretical Studies on the Stabilities of All Possible C₄₀H₂ Isomers[J]. Chem. J. Chinese Universities, 2002, 23(6): 1117.

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Theoretical Studies on the Stabilities of All Possible C₄₀H₂ Isomers

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