Formation of [C60C5H5] adduct cations and theoretical study of the isomers |
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Authors: | Xinghua Guo Ziyang Liu and Shuying Liu |
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Institution: | Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, People's Republic of China |
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Abstract: | We study here the reactions between C60 and planar C5H5+ cations that lead to the formation of C60C5H5]+ adduct cations in the chemical ionization source of the mass spectrometer. The structures, stabilities and charge locations of some possible isomers of C60C5H5]+: σ-adduct, π-complex, 1,4]- and l,2]-addition cations, are studied by AM1 semiempirical molecular orbital calculations. We find that the most stable is the σ-addition cation. Another interesting and stable structure is the π-complex cation which is bonded by the electrostatic interaction at the inter-ring distance of 1.589 Å with the C5v symmetry. The C5H5+ cyclopentadienium cation seems to be an “inverted umbrella” sitting on a five-membered ring of the C60 cage. |
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