Methyl
Iodide
Oxidative
Addition
to
[Rh(acac)(CO)(PPh3)]: an Experimental and Theoretical
Study of the Stereochemistry of the Products and the
Reaction Mechanism.
Marrigje M. Conradiea and Jeanet Conradiea,b*
a
Department of Chemistry, University of the Free State, 9300 Bloemfontein, Republic of South Africa; b Department
of Chemistry and Centre for Theoretical and Computational Chemistry, University of Tromsø, N-9037 Tromsø
* conradj@ufs.ac.za
S1
Figure S1: Optimized structures of the reactants and reaction products during the reaction [Rh(acac)(CO)(PPh3)]
+ CH3I. Distances are given in (Å). The colour code of the atoms is as indicated.
S2
Figure S2: Optimized structures of the intermediate products during the reaction [Rh(acac)(CO)(PPh3)] + CH3I.
Distances are given in (Å). The colour code of the atoms is as indicated.
S3
Figure S3: Optimized structures of the transition states during the reaction [Rh(acac)(CO)(PPh3)] + CH3I.
Distances are given in (Å). The colour code of the atoms is as indicated.
S4
Figure S4: LUMO, HOMO and HOMO-1 sketches of the applicable orbitals of RhIII-alkyl1 (b), the transition
state (TSbc) and the intermediate product (IMbc) according Scheme 3. Visualizations of the RhIII-alkyl1 (b) LUMO
and the intermediate product (IMbc) HOMO-1 are also given (viewed along the Rh-PPh3 axis, with the PPh3 group
removed for clarity). The colour code (online version) of the atoms is as indicated.
S5