Theoretical study of unsymmetrical bisfullerene and its derivatives: C131, C129BN, and C130Si

Yiying Zheng; Jingping Zhang; Godefroid Gahungu

doi:10.1021/jp0570519

Theoretical study of unsymmetrical bisfullerene and its derivatives: C131, C129BN, and C130Si

J Phys Chem A. 2006 Aug 17;110(32):9921-6. doi: 10.1021/jp0570519.

Authors

Yiying Zheng¹, Jingping Zhang, Godefroid Gahungu

Affiliation

¹ Faculty of Chemistry, Northeast Normal University, Changchun 130024, China.

PMID: 16898695
DOI: 10.1021/jp0570519

Abstract

Unsymmetrical bisfullerene C(131) and its derivatives such as C(129)BN and C(130)Si are systematically investigated by semiempirical and density functional theory approaches. In comparison with the experimental data, calculated IR and NMR results reveal that both C(131)(H) and C(131)(P) isomers are possible compounds to coexist in the synthesized product. The C/Si and CC/BN substitution can change the electronic properties and reactivities compared with the pristine C(131)(H) and C(131)(P), respectively.