title: Theoretical study of unsymmetrical bisfullerene and its derivatives: C131, C129BN, and C130Si.
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.
authors.affiliation: Faculty of Chemistry, Northeast Normal University, Changchun 130024, China.
authors.forename: Yiying
authors.initials: Y
authors.lastname: Zheng
authors.forename: Jingping
authors.initials: J
authors.lastname: Zhang
authors.forename: Godefroid
authors.initials: G
authors.lastname: Gahungu