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Criegee intermediate inside fullerene cage: Evidence for size-dependent reactivity
Manoj Kumar1, Jie Zhong1, Xiao Cheng Zeng1
1Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
The Journal of Chemical Physics
|July 2, 2018
Summary
The hydration of Criegee intermediates inside fullerene cages depends on cage size. Theoretical calculations show varied reactivity and stability within C70, C84, and C120 cages, highlighting size-dependent chemical reactions.
Area of Science:
- Atmospheric Chemistry
- Computational Chemistry
- Materials Science
Background:
- Criegee intermediates are key species in atmospheric chemistry, influencing aerosol formation.
- Fullerenes are unique carbon nanostructures with potential applications in catalysis and confinement.
Purpose of the Study:
- To investigate the size-dependent reactivity of Criegee intermediates during hydration within fullerene cages.
- To explore the stability of Criegee intermediates and their hydration products inside different fullerene structures.
Main Methods:
- Theoretical calculations using quantum chemistry methods.
- Born-Oppenheimer molecular dynamics simulations at 300 K.
Main Results:
- Hydration of Criegee intermediates occurs without an activation barrier in C70 and C84 cages.
- A small activation barrier (4.4 kcal/mol) is observed for hydration within the C120 cage.
- The Criegee intermediate and its hydration product, α-hydroxy methyl hydroperoxide, show dynamic stability for 20 ps in all studied fullerenes.
Conclusions:
- Fullerene cage size dictates the reactivity and reaction pathway for Criegee intermediate hydration.
- Fullerene cages offer a stable environment for chemical reactions, supporting dynamic stability of reactants and products.
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