Transition Metal Catalyzed Reactions - QChASM/Aaron GitHub Wiki

Using AARON for transition metal catalyzed reactions is very similar to the organocatalyzed reactions shown in Introduction to AARON: Screening Ligands and Screening Substrates.

The only difference is that you need to include additional keywords to define the basis set and ECP for the metal.

Below is an example AARON input file for an Ir-catalyzed C-H functionalization. There are two TS structures (ts2 and ts3) corresponding to the activation of two different C-H bonds.

TS structures can be viewed here.

The input file below requests that these two TS structures be optimized for a substrate in which atom 25 (the carbon of the methyl group on acetate) be replaced by CF3. Atom numbering is shown below:

reaction_type=Ir-Indole
template=CH3
solvent=gas
low_method=PM6
method=M06
basis=tm LANL2DZ
ecp=tm LANL2DZ
basis=6-31G**
denfit=0
charge=1
mult=1
&Ligands
Lig1: None
&
&Substrates
Sub3: 25=CF3
&

Above, basis=6-31G** requests that all non-metal atoms use the 6-31G** basis set, while basis=tm LANL2DZ and ecp=tm LANL2DZ requests that the LANL2DZ basis set and ECP be used for all transition metals (tm). Alternatively, one could specify basis=Ir LANL2DZ and ecp=Ir LANL2DZ instead of using the generic alias tm.