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KMID : 1059519970410030117
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Journal of the Korean Chemical Society
1997 Volume.41 No. 3 p.117 ~ p.122
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Relative Stability, Ionization Potential, and Chemical Reactivity of the Neutral and Multiply Charged C60
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Sung Yong-Kiel
Son Man-Sik
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Abstract
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On the basis of our previous paper[Bull. Korean Chem. Soc. 1995, 16, 1015], the relative stability, ionization potential, and chemical reaction of the neutral and multiply charged C60n ions(n=3+ to 6-) have been investigated by the semi-empirical MNDO method. C601- has the highest stability. The ionization potential values of the C60 ions range from 15.31 eV of C602+ to -13.01 eV of C606-. These values show a linear relationship according to charges. The average IP per charge is 3.15 eV from our calculations and 3.22 eV from the linear function of IP. A charge- or electron-transfer reaction of C60n+ will only occur if the ionization potential of any guest molecule is lower than the electron affinity of the host C60n+. If the energy gap between ionization potential and electron affinity, ΔIP-EA, is high, charge-transfer reactions arise by the charge-controlled effect. However, if ΔIP-EA is low, electron-transfer reactions arise by the frontier-controlled effect.
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