Hi Ivan,

This has been done previously. You can compare both processes but it is extremely important to consider the solvation (if not, in the gas phase you will find the neutral process much more stable always).

Have a look on the Figure 7 of this paper:

Article Experimental and DFT Studies Explain Solvent Control of C–H ...

In addition, you will find examples and up to date literature on the field in this two recent reviews:

Article Oxidative Coupling Mechanisms: Current State of Understanding

Article Computational Studies of Carboxylate-Assisted C-H Activation...

I hope you find them useful.

All the best!

Dear Ivan,

I hope I am not misunderstood your question. If you are thinking about comparing single point absolute energies, then you can compare the two species (with energy E1 and E2) provided both the species has same atom numbers and same atom types. The applied method also needs to be same. Then by obtaining the delta E you can comment on the relative stability of the complex. As in your case the attached ligand to the metal is different, you can calculate the binding energy, which is more meaningful to make comparative statement regarding favorable binding.

Regards,

Biswajit

Hi Ivan,

This has been done previously. You can compare both processes but it is extremely important to consider the solvation (if not, in the gas phase you will find the neutral process much more stable always).

Have a look on the Figure 7 of this paper:

Article Experimental and DFT Studies Explain Solvent Control of C–H ...

In addition, you will find examples and up to date literature on the field in this two recent reviews:

Article Oxidative Coupling Mechanisms: Current State of Understanding

Article Computational Studies of Carboxylate-Assisted C-H Activation...

I hope you find them useful.

All the best!

Dear Ivan,

You can compare the two as long as you are using the same level of theory and basis set .