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The physical factors behind the reduced Diels–Alder reactivity of the Sc3N@C78 metallofullerene as compared with free C78 have been investigated in detail by means of computational tools. To this end, the reactions between 1,3‐butadiene and free C78 and endohedral Sc3N@C78 have been analysed in terms of regioselectivity and reactivity by using the activation strain model of reactivity in combination...
Endohedral metallofullerenes have plenty of high‐tech and biomedical applications, yet their reactivity is still far from being understood. By means of the activation strain model of chemical reactivity in combination with quantitative molecular orbital theory, the physical factors controlling the reactivity of these species can be understood in detail. In their Full Paper on page 5760 ff., I Fernández...
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