Structures of the complexes and monomers under study were optimised using the Gaussian09 package at the computational level ωb97xd/def2-svp, in addition, pseudopotentials were incorporated for iodine-based systems. Solvent effects, using dichloromethane (DCM) as the solvent for the Michael addition reaction and acetonitrile (ACN) for the halide abstraction reaction, were included in the optimisation by means of the solvation model based on the density approach (SMD) implemented in Gaussian09. Single point energies for lowest energy small basis set calculations were computed using ωb97xd/def2-tzvp. The molecular electrostatic potentials (MEPs) for all catalytic systems were computed using the Gaus-sian09 software, employing 0.001 a.u. isosurfaces of the electron density. The molecular electrostatic potential (MEP) results obtained were further analysed and quantified using Multiwfn and plotted using Jmol. To evaluate the electron density of the different systems under study, Atoms in Molecules (AIM) methodology was used, using the AIMAll program. The natural bond orbital (NBO) was employed to evaluate atomic charges using the NBO-7 program. Furthermore, an energy decomposition analysis based on the Localized Molecular Orbital Energy Decomposition Analysis (LMO-EDA) scheme was performed. The LMO-EDA approach allows for a detailed investigation of the energetic contributions of different components in the systems studied. The analysis was carried out at the computational level m06-2x/def2-svp in the gas phase with the inclusion of pseudopotentials. The GAMESS program (version 2018-R2) was used for the calculations, and the structures used for this study were re-optimised in the specified computational details.