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Cage Shrinkage of Fullerene via a C2 Loss: from IPR C90(28)Cl24 to Nonclassical, Heptagon-Containing C88Cl22/24

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posted on 2013-12-16, 00:00 authored by Ilya N. Ioffe, Olga N. Mazaleva, Lev N. Sidorov, Shangfeng Yang, Tao Wei, Erhard Kemnitz, Sergey I. Troyanov
A new case of chlorination-promoted fullerene cage shrinkage is reported. Chlorination of C90 (isolated pentagon rule isomer no. 28) with VCl4 afforded C88Cl22 with a nonclassic carbon cage (NCC) containing 1 heptagon and 13 pentagons including 2 fused pairs flanking the heptagon. The pathway of C2 abstraction from the C90 cage is suggested on the basis of density functional theory calculations.