富勒烯与卟啉之间的超分子相互作用。

Supramolecular interactions between fullerenes and porphyrins.

作者信息

Wang Yi-Bo, Lin Zhenyang

机构信息

Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, China.

出版信息

J Am Chem Soc. 2003 May 21;125(20):6072-3. doi: 10.1021/ja028998g.

DOI:10.1021/ja028998g

PMID:12785834

Abstract

Perdew-Burke-Ernzerhof density functional theory calculations have been carried out to investigate the host-guest interactions for several fullerene-porphyrin supramolecular complexes. The nature of the interactions has been discussed. The fullerene-porphyrin interaction energies for the complexes studied are found to be in the range from -16 to -18 kcal/mol.

摘要

已进行了Perdew-Burke-Ernzerhof密度泛函理论计算，以研究几种富勒烯-卟啉超分子复合物的主客体相互作用。讨论了相互作用的性质。研究发现，所研究复合物的富勒烯-卟啉相互作用能在-16至-18千卡/摩尔范围内。