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Institute for Chemical Physics and Department of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Xi'an Jiaotong University, Xi'an 710049, China
; Fax: +86 29 8266 8559
; Tel: +86 29 8266 5671
Dalton Trans., 2012,41, 14281-14287
30 Jul 2012,
12 Sep 2012
First published online
12 Sep 2012
By means of density functional theory, detailed studies of regioselective chlorine-addition reactions of two C54Cl8 isomers disclose a highly competitive advantage of #540C54Cl8 in the chlorofullerene formation process. The regioselectivity of the addition pattern in #540C54Cl8 is found to be dependent on both local and general factors. Special structural relationships reveal that the pristine cage of #540C54Cl8 can transform to that of #864C56Cl10 and #913C56Cl12 through both C2 addition and Stone–Wales rearrangement. It is found that Stone–Wales rearrangement, which is believed to be a high energy barrier reaction, can be facilitated remarkably well if chlorine atoms participate in the rearrangement process. Furthermore, investigation into the electronic properties of C54 exohedral fullerenes reveal the different impacts of halogen and hydrogen atoms.
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