Relative Stability, Ionization Potential, and Chemical Reactivity of the Neutral and Multiply Charged $C_{60}$

중성과 다중 전하를 가진 $C_{60}$의 상대적 안정도, 이온화 에너지 및 화학 반응성

  • 성용길 (동국대학교 이과대학 화학과) ;
  • 손만식 (미주리 주립대학 화학과)
  • Published : 19970300

Abstract

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 $C_{60}$n ions(n=3+ to 6-) have been investigated by the semi-empirical MNDO method. $C_{60}^{1-}$ has the highest stability. The ionization potential values of the $C_{60}$ ions range from 15.31 eV of $C_{60}^{2+}$ to -13.01 eV of $C_{60}^{6-}$. 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 $C_{60}^{n+}$ will only occur if the ionization potential of any guest molecule is lower than the electron affinity of the host $C_{60}^{n+}$. If the energy gap between ionization potential and electron affinity, ${\Delta}_{IP-EA}$, is high, charge-transfer reactions arise by the charge-controlled effect. However, if ${\Delta}_{IP-EA}$ is low, electron-transfer reactions arise by the frontier-controlled effect.

Keywords

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