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- W4246291293 abstract "Using ab initio RHF/4–31G* and AM1 methods, three types of possible intermediates RR′NO2− (RR′NO2H) (R,R′ = H, Me, Ph) were studied in the course of organic amide ion oxidation by O2. Both methods predict thermodynamic stability to increase according to Download : Download full-size image Relative energies of the isomers II and I were found to be, on average, 12.0 and 23.5 kcal mol−1 (4–31G*), and 19.5 and 45.3 kcal mol−1 (AM1), respectively. On the basis of a brief analysis of literature data, and our earlier kinetic and present theoretical studies, a mechanism of molecular oxygen attachment to the primary and secondary organic amide ions is proposed. The mechanism includes consecutive isomerization of the initially formed intermediates I into the more stable species II and III." @default.
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- W4246291293 date "1994-07-01" @default.
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- W4246291293 title "Oxidation of organic amide ions by molecular oxygen: structure and properties of possible intermediates" @default.
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- W4246291293 doi "https://doi.org/10.1016/s0166-1280(09)80055-9" @default.
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