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.
Lee
Kee Hag
KH
Department of Chemistry and Research Institute of Basic Sciences, Wonkwang University, Iksan, Jeonbuk 570-749, S. Korea. khlee@wonkwang.ac.kr
Lee
Changhoon
C
Kang
Jinhee
J
Park
Sung Soo
SS
Lee
Jeeyoung
J
Lee
Sang Kuk
SK
Bohme
Diethard K
DK