Azide addition to Sc2@C66: favorable activity on unsaturated linear triquinanes and dramatic reactivity difference compared with the free C66 cage

Literature Information

Publication Date 2015-07-13
DOI 10.1039/C5CP03737A
Impact Factor 3.676
Authors

Qiao-Zhi Li, Jia-Jia Zheng, Xiang Zhao


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Abstract

Density functional theory calculations on methyl azide additions to C66 and Sc2@C2v(4059)-C66 suggest that the best addition sites type E[5,6]-56 bond e2 and the new type D[5,6]-55 bond d for C66 and type G[5,5]-66 bond g for Sc2@C66 are located on the unsaturated linear triquinane moieties.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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