title: C100 is Converted into C94 Cl22 by Three Chlorination-Promoted C2 Losses under Formation and Elimination of Cage Heptagons.
abstract: Chlorination of the C100 (18) fullerene with a mixture of VCl4 and SbCl5 gives rise to branched skeletal transformations affording non-classical (NC) C94 (NC1)Cl22 with one heptagon in the carbon cage together with the previously reported C96 (NC3)Cl20 with three heptagons. The three-step pathway to C94 (NC1)Cl22 starts with two successive C2 losses of 5:6 CC bonds to give two cage heptagons, whereas the third C2 loss of the 5:5 CC bond from a pentalene fragment eliminates one of the heptagons. Quantum-chemical calculations demonstrate that the two unusual skeletal transformations-creation of a heptagon in C96 (NC3)Cl20 through a Stone-Wales rearrangement and the presently reported elimination of a heptagon through C2 loss-are both characterized by relatively low activation energy.
authors: Department of Chemistry, Moscow State University, Leninskie gory, 119991 Moscow (Russia).
authors: Ilya N
authors: IN
authors: Ioffe
authors: Shangfeng
authors: S
authors: Yang
authors: Song
authors: S
authors: Wang
authors: Erhard
authors: E
authors: Kemnitz
authors: Lev N
authors: LN
authors: Sidorov
authors: Sergey I
authors: SI
authors: Troyanov
keywords: DFT; chlorination; giant fullerenes; non-classical fullerenes; structure elucidation