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• W2079896017 endingPage "10185" @default.
• W2079896017 startingPage "10178" @default.
• W2079896017 abstract "The oxidative addition of the F−CH3 bond to coordinatively unsaturated trans-M(X)(PH3)2 (M = Rh, Ir; X = CH3, H, Cl) was theoretically investigated by density functional theory. All of the stationary points were determined at the B3LYP/LANL2DZ level. A configuration mixing model based on the theory of Pross and Shaik has been used to develop an explanation for the barrier height as well as the reaction enthalpy. Our theoretical findings suggest that the singlet−triplet splitting (ΔEst = Etriplet − Esinglet) of the ML3 species can be used as a basis to predict its reaction activity for oxidative additions; i.e., the smaller the ΔEst of ML3, the lower the barrier height and the larger the exothermicity, in turn, the faster the oxidative addition reaction. Considering the substituent effect, and the nature of the central metal, the following conclusions therefore emerge: for the 14-electron trans-M(X)(PH3)2 complex, a stronger π-donor ligand (such as Cl) as well as a heavier transition metal center (the third-row) will result in a smaller ΔEst, and thus will provide a potential model for the oxidative addition of saturated C−F bonds. In this work, an energetically feasible reaction mechanism which should not have radical intermediates involved is suggested." @default.
• W2079896017 created "2016-06-24" @default.
• W2079896017 creator A5003005095 @default.
• W2079896017 creator A5040427661 @default.
• W2079896017 date "1997-10-01" @default.
• W2079896017 modified "2023-09-27" @default.
• W2079896017 title "C−F Bond Activation by the 14-Electron M(X)(PH₃)₂ (M = Rh, Ir; X = CH₃, H, Cl) Complex. A Density Functional Study" @default.
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• W2079896017 doi "https://doi.org/10.1021/ja971269u" @default.
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