S1 Supporting Information Theoretical study of C-arylations with Aryl Halides to determine the reaction mechanism, the effect of substituents and heteroatoms Rocío Durán, a Nicolás Núñez-Navarro b,c , Flavia C. Zacconi b,d, and Barbara Herrera a* a QTC, Facultad de Quimica y de Farmacia, Pontificia Universidad Católica de Chile, Av, Vicuña Mackenna 4860, Macul, Santiago, Chile. Departamento de Química Orgánica, Facultad de Química y de Farmacia, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna 4860, Macul, Santiago, Chile. b Departamento Ingeniería Química y Bioprocesos, Escuela de Ingeniería, Pontificia Universidad Católica de Chile, Av, Vicuña Mackenna 4860, Macul, Santiago, Chile. Institute for Biological and Medical Engineering, Schools of Engineering, Medicine and Biological Sciences, Pontificia Universidad Católica de Chile, Santiago, Chile * Corresponding author Content 1. Computational Details ……………………………………………………………. S1 2. Cartesian Coordinates of the systems studied in this paper……..……………...... S2 3. References……………..………………………………………………………… S21 4. Fukui Functions…………………………………………………………………...S22 5. Solvation Effects………………………………………………………………….S24 1. Computational Details All the calculations were performed considering non-catalyzed (Figure 3a) and catalyzed (Figure 3b) reactions using CuI and N,N-dimethyl-ethylenediamine (DMEN), on four different substituted lactams. The calculations were performed using DFT/wB97XD/6-311G(d,p) 1 as a basis set for light atoms and LanL2DZ 2-4 to treat iodine atoms at Gaussian 09 5 . All stationary states were confirmed by vibrational frequencies. Intrinsic Reaction Coordinate (IRC) 6 calculations were also performed on the complete set of reactions. Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2019