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The mechanism of ozonolysis on the surface of C70 fullerene. The free energy surface theoretical study.
Autorzy
Rok wydania
2019
Czasopismo
Journal of Molecular Structure
Numer woluminu
1185
Strony
361-368
DOI
10.1016/j.molstruc.2019.03.005
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Density functional theory based metadynamics simulations of the room temperature ground state free energy surfaces (FES) of a,a-C 70 O 3 /a,a-C 70 O, c,c-C 70 O 3 /c,c-C 70 O, d,d-C 70 O 3 /d,d-C 70 O and e,e-C 70 O 3 /e,e-C 70 O systems have revealed several structures relevant for the thermal decomposition of the experimentally known c,c-C 70 O 3 and hypothetical a,a-C 70 O 3 , d,d-C 70 O 3 and e,e-C 70 O 3 ozonides. Criegee intermediate, an open structure with carbonyl oxide and carbonyl groups, plays an important role in the possible mechanism of decomposition of all studied ozonides, while only for e,e-C 70 O 3 /e,e-C 70 O system it is related to the minimum on the underlying FES. The differences between the topography of FES and the previously reported related potential energy surface indicates the influence of a thermal factor on processes on C 70 surface. Only c,c-C 70 O 3 should decompose thermally to form c,c-C 70 O epoxide as the final product while for the other studied ozonides the preferred reaction channel seems to be the one leading to the structures with O 2 moiety entrapped over the C–C bonds adjacent to the C–O–C group. Hypothetical oxidoannulene form of c,c-C 70 O is not related to a clear minimum on the free energy surface.
Słowa kluczowe
ozonide, epoxide, oxidoannulene, carbonyl oxide, DFT
Licencja otwartego dostępu
Licencja ta zezwala na rozpowszechnianie, przedstawianie i wykonywanie utworu jedynie w celach niekomercyjnych oraz pod warunkiem zachowania go w oryginalnej postaci (nie tworzenia utworów zależnych). Jest to najbardziej restrykcyjna z licencji.
Pełny tekst licencji: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Adres publiczny
https://doi.org/10.1016/j.molstruc.2019.03.005
Strona internetowa wydawcy
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