J Phys Chem A. 2006 Oct 19;110(41):11730-3.

Preferential site of attack on fullerene cations: frontier orbitals and rate coefficients.

Lee KH, Lee C, Kang J, Park SS, Lee J, Lee SK, Bohme DK.

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Department of Chemistry and Research Institute of Basic Sciences, Wonkwang University, Iksan, Jeonbuk 570-749, S. Korea. khlee@wonkwang.ac.kr

Abstract

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.

PMID:: 17034167; [PubMed]

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J Phys Chem A. 2006 Oct 19 ;110(41):11730-3.

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Preferential site of attack on fullerene cations: frontier orbitals and rate coefficients.

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