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The mechanism of the ozonolysis on the surface of C70 fullerene : the electron localizability indicator study.
Autorzy
Rok wydania
2020
Czasopismo
Numer woluminu
26
Strony
73/1-73/12
DOI
10.1007/s00894-020-4333-8
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The formation of C70O from C70O3 monomolozonide is a three-step process with the isomer dependent last step leading either to c,c-C70O epoxide or d,d-C70O oxidoannulene. The process involves the open intermediate (first O–O then Cc–Cc/Cd–Cd bonds broken), oxidoannulene-like structure intermediate (new Cc–O/Cd–O bond formed) and finally the oxide product. On the formation of c,c-C70O isomer, the final release of O2 is followed by the restoration of Cc–Cc bond, which stabilizes the product. Neither Cd–Cd bond is restored nor the total energy essentially lowered upon d,d-C70O formation. At all steps of the studied process, the four CC bonds adjacent to Cc–Cc or Cd–Cd bond, respectively, play a crucial role donating or withdrawing the necessary electron density. C70(O)O2 products, with O2 bridging one of the bonds adjacent to the parent Cc–Cc/Cd–Cd one, may compete with the oxide products. The OO bond in such structures is weak as suggested by its low electron population. For both c,c-C70O3 and d,d-C70O3, the shape of the potential energy surfaces (0 K) and the related, reported earlier, room temperature–free energy surfaces differ.
Słowa kluczowe
Molozonide, Epoxide, Oxidoannulene, ELI-D, Quantum chemical topology
Adres publiczny
http://dx.doi.org/10.1007/s00894-020-4333-8
Strona internetowa wydawcy
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