Supplementary material to paper:

Exclusive C-C Activation in the Rh(I) PCN Pincer Complex.
A Computational Study

by

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

Organometallics 20, 1783-1791 (2001) [Read in ACS Journals 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.
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R(P) = tert-Butyl, R(N) = Ethyl


Complexes with methyl substituents at N and P

ONIOM Optimized at the B3LYP/lanl2dz level

Complexes with hydrogen substituents at N and P (Optimized at the B3LYP/lanl2dz level)