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- W2057493005 abstract "The potential energy surfaces corresponding to the reaction of the 16-electron [CpM(PH3)] (M = Rh, Ir) with propane and cyclopropane have been investigated at the B3LYP/LANL2DZ level of theory. It was experimentally found that highly reactive [CpIr(PH3)] tends to be less discriminating and reacts randomly, while less reactive [CpRh(PH3)] is highly selective. Moreover, for both [CpRh(PH3)] and [CpIr(PH3)], the ease of oxidative addition is in the order: secondary cyclopropane>primary propane>secondary propane. The computational results are in good agreement with the experimental findings." @default.
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- W2057493005 date "1999-01-04" @default.
- W2057493005 modified "2023-09-23" @default.
- W2057493005 title "A Theoretical Model for the Orientation of 16-Electron [CpML] Insertion into the C-H Bond of Propane and Cyclopropane and Its Regio- and Stereoselectivity" @default.
- W2057493005 doi "https://doi.org/10.1002/(sici)1521-3765(19990104)5:1<198::aid-chem198>3.0.co;2-5" @default.
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