Supplementary material to paper:
Computational study of a new Heck reaction mechanism
catalyzed by palladium(II/IV) species
by
Andreas Sundermann, Olivier Uzan, and Jan M.L. Martin*
Chemistry: A European Journal 7, 1703-1711 (2001);
DOI: http://dx.doi.org/10.1002/1521-3765(20010417)7:8<1703::AID-CHEM17030>3.0.CO;2-K.
Table S1: total energies (hartree) of all species (HTML format)
Structures in XMol .xyz format for all species grouped by
substituents on the phosphines. Level of theory is B3LYP/LANL2DZ 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, click on the "xyz file" links with the right mouse button (PC, Unix),
click and hold for popup menu (Macintosh), or hit D(ownload) on the "xyz file" link (Lynx text-only browser).
In the interests of reproducibility, total energies at the final geometries
are listed together with the vibrational frequencies. Note: all data
were obtained with Grid=UltraFine, i.e. a pruned (99,590) grid for energies
and gradients and a pruned (50,194) grid for coupled perturbed Kohn-Sham.
- Heck (0-II) pathway:
- Heck (II-IV) pathway:
In case of problems, Email comartin@wicc.weizmann.ac.il