Yingzhe Liu
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Stepwise trifluoromethylation of C96(176) fullerene: a theoretical study
Abstract The trifluoromethylation of C96(176) fullerene was systematically studied using a stepwise CF3 addition approach. The energetically favoured C96(176)(CF3)2n isomers with 2n=2--20 were predicted for the first time at the B3LYP-D3BJ/6-311G(d) level, in agreement with the experimentally characterised C2-C96(176)(CF3)18.
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