Criegee intermediate inside fullerene cage : Evidence for size-dependent reactivity

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Article number244301
Journal / PublicationJournal of Chemical Physics
Volume148
Issue number24
Publication statusPublished - 28 Jun 2018
Externally publishedYes

Abstract

In the theoretical calculations reported here, we show that the hydration of the Criegee intermediate within the sub-nanospace of fullerene cages occurs differently in different fullerenes, thereby providing evidence for the size-dependent reactivity inside these exotic carbon cages. Upon C70 or C84 encapsulation, the Criegee hydration occurs instantaneously without any activation barrier, whereas inside the C120 cage, the hydration involves a small barrier of 4.4 kcal/mol. Our Born-Oppenheimer molecular dynamics simulations suggest that the Criegee intermediate and the product of its hydration, α-hydroxy methyl hydroperoxide, remain dynamically stable over 20 ps time scale at the 300 K, implying that fullerene cages provide a robust framework for reactivity.

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Citation Format(s)

Criegee intermediate inside fullerene cage: Evidence for size-dependent reactivity. / Kumar, Manoj; Zhong, Jie; Zeng, Xiao Cheng et al.
In: Journal of Chemical Physics, Vol. 148, No. 24, 244301, 28.06.2018.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review