Rh CC vs CH supplementary material

Supplementary material to paper:

Selective CC vs CH activation by Rh(I) PCP pincer complexes.
A computational study

Andreas Sundermann, Olivier Uzan, David Milstein, and Jan M.L. Martin*

Journal of the American Chemical Society 122, 7095-7104 (2000) [read in JACS Online].

Table S1: total energies (hartree) of all species

Structures in XMol .xyz format for all species grouped by substituents on the phosphines. Level of theory is ONIOM(B3LYP/LANL2DZ:HF/LANL1MB) unless indicated otherwise.
The structures can be viewed with a variety of molecular viewers, including but not limited to CHIME (PC, Macintosh, SGI Irix), MOLDEN (PC, Unix), RasMol (PC, Macintosh, Unix), and XMol (Unix only).
To save structures to a file, use right mouse button (PC, Unix) or click and hold for popup menu (Macintosh).

R=H (hydrogen)
R=Me (methyl)
R=iPr (isopropyl)
R=tBu (tert-butyl)
R=C₆H₅ (phenyl)
R=Cl (chlorine)
R=Me structures with extra ligand:
- Structure 1-L
- Structure 2-L axial
- Structure 2-L equatorial
- Structure TS-3-L
- Structure 3-L axial
- Structure 3-L equatorial
R=Ph structures with extra ligand:
- Structure 4-L
- Structure TS-2-L
- Structure 2-L axial
- Structure 2-L equatorial
- Structure TS-3-L
- Structure 3-L axial
- Structure 3-L equatorial

In case of problems, Email comartin@wicc.weizmann.ac.il

Supplementary material to paper:

Selective CC vs CH activation by Rh(I) PCP pincer complexes. A computational study

Andreas Sundermann, Olivier Uzan, David Milstein, and Jan M.L. Martin*

Table S1: total energies (hartree) of all species

Selective CC vs CH activation by Rh(I) PCP pincer complexes.
A computational study