Lee Kee Hag, Lee Changhoon, Kang Jinhee, Park Sung Soo, Lee Jeeyoung, Lee Sang Kuk, Bohme Diethard K
Department of Chemistry and Research Institute of Basic Sciences, Wonkwang University, Iksan, Jeonbuk 570-749, S. Korea.
J Phys Chem A. 2006 Oct 19;110(41):11730-3. doi: 10.1021/jp0652749.
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.
本文对含碳离子与分子的反应效率进行了分析。我们的结果表明，结合实验速率系数测量以及前沿分子轨道的凝聚福井函数和π轨道锥角的计算，对于阐明气相中富勒烯碳簇上的反应位点非常有用。
