Skeletal Transformation of Isolated Pentagon Rule (IPR) Fullerene C82 into Non-IPR C82Cl28 with Notably Low Activation Barriers
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https://figshare.com/articles/dataset/Skeletal_Transformation_of_Isolated_Pentagon_Rule_IPR_Fullerene_C_sub_82_sub_into_Non_IPR_C_sub_82_sub_Cl_sub_28_sub_with_Notably_Low_Activation_Barriers/2472469
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A novel case of chlorination-promoted skeletal transformation in higher fullerenes is reported. Chlorination of C82 [isolated pentagon rule (IPR) isomer no. 3] with SbCl5 results in two consecutive Stone–Wales rearrangements into non-IPR C82Cl28 with one pair of fused pentagons. An extensive theoretical study of the transformation pathways in C82 revealed that the thermodynamically favorable rearrangement into non-IPR C82Cl28 needs a comparatively low activation energy.
创建时间：
2016-02-20
