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All figures (9)
Figure 8. Optimized geometries and relative GCPCM in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses) for relevant structures along the C-H reductive elimination from XX.
Figure 10. Relevant geometries of transition states along C-protonation pathways, with their relative GCPCM in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses). In brackets….
Figure 6. Optimized geometries and relative GCPCM in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses) for the lowest energy aminoethyl complex, XXXII, and for the stationary points along the deprotonation of XIII by aniline. The values in brackets correspond to GCPCMcor (see text).
Figure 3. Optimized geometries and GCPCM in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses) for systems XIII·PhNH2 (a and b). The values in brackets correspond to GCPCMcor (see text).
Figure 9. Optimized geometry of the reductive elimination transition states from systems XXV, XXV’ and XXXVI, with relative GCPCM in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses). The values in brackets correspond to GCPCMcor (see text).
Figure 4. Optimized geometries and GCPCM in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses) for the lowest energy 5-coordinate Pt(IV) hydride complex XX and for the transition state TS(IX-XX) leading to it.
Figure 11. Lowest-energy pathway for PtBr2/Br-–catalyzed addition of aniline to ethylene. Values are GCPCM relative to I in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses)
Figure 7. Optimized geometries and relative GCPCM in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses) for the lowest energy platina(IV)cyclic derivatives XXXVI and XLIII.
Figure 5. Optimized geometries and GCPCM in kcal mol-1 at 298.15 K (and at 423.15 K in parentheses) for 6-coordinate PtIV hydride complexes.
Journal Article
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DOI
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The Pt-catalyzed ethylene hydroamination by aniline: a computational investigation of the catalytic cycle.
[...]
Pavel A. Dub
1
,
Rinaldo Poli
1
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Institutions (1)
Institut Universitaire de France
1
07 Sep 2010
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Journal of the American Chemical Society