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- W2019641808 abstract "Direct density functional theory (DFT) classical trajectory calculations show that after bissuperoxo FAl(O 2 ) 2 ionization, one of the side-on dioxygen units undergoes a fast intramolecular rearrangement generating a stable radical cation which presents both a peroxo and a peroxyl group bound to the central Al atom, FAl(O 2 )OO ・+ . Molecular properties of this predicted novel species have been estimated at the B3PW91/6-311+G(3df) and G3B3 levels of theory." @default.
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- W2019641808 date "2008-02-01" @default.
- W2019641808 modified "2023-10-10" @default.
- W2019641808 title "A Direct DFT Trajectory Study of the Bis-superoxo FAl(O2)2 Ionization" @default.
- W2019641808 doi "https://doi.org/10.1515/zna-2008-1-208" @default.
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