Abstract
C 60S + was synthesized through the gas-phase ion-molecule reaction of C 60 with the plasmas of carbon disulfide under self-chemical-ionization (self-CI) conditions in the ion source of a mass spectrometer. Semi-empirical PM3-UHF and density functional B3LYP levels of theory with 6-31G(d) basis set calculations were performed on all the possible structures and electronic properties of the product. The results showed that the most stable structure among the possible isomers was the 6/6 closed derivative. The reaction energies of C 60+S +→C 60S + and C 60+S→C 60S were also calculated to suggest the possibility of C 60S synthesis in condensed phase.
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