Diels-Alder addition to H2O@C60 an electronic and structural study

J. Ulises Reveles,Govinda KC,Tunna Baruah,Rajendra R. Zope

Chemical Physics Letters（2017）

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摘要

•Theoretical study of the exohedral reactivity of H2O@C60.•Thermodynamics and kinetics analysis of the effect of the encapsulated H2O in C60.•[6,6] bonds are found to be the most reactive sites.

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