화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.110, No.41, 11730-11733, 2006
Preferential site of attack on fullerene cations: Frontier orbitals and rate coefficients
An analysis of reaction efficiency is presented for reactions of carbonaceous ions and molecules. Our results show that the combination of experimental rate-coefficient measurements and computations of the condensed Fukui functions of frontier molecular orbitals and pyramidal angles of pi orbitals is very useful for elucidating the reactive sites on fullerene carbon clusters in the gas phase.