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1 Electronic Supplementary Information for Paper Title: Molecular mechanism of acid-triggered aryl-halide crosscoupling reaction via reductive elimination in well-defined aryl-cu III -halide species Authors: Alicia Casitas, Albert Poater, Miquel Solà,* Shannon S. Stahl,* Miquel Costas, Xavi Ribas* S1
2 1. Computational details All geometry optimizations, with no symmetry constraints, have been performed with the Gaussian03 package, 1 using the B3LYP functional 2 and the standard 6-31G(d) basis set. 3 Intrinsic reaction pathways were calculated to confirm that the located transition states connected the expected minima. Analytical Hessians were computed to determine the nature of all located stationary points. Solvent effects including contributions of non electrostatic terms have been estimated in single point calculations on the gas phase optimized structures, based on the polarizable continuous solvation model (PCM) using CH 3 CN as a solvent, the same solvent used experimentally. The solvent effect was introduced by the conductor polarizable calculation model (CPCM). 4 The cavity is created via a series of overlapping spheres. The strength of some selected chemical bonds was evaluated with the Mayer Bond Order (MBO), 5 which is a valuable tool in the analysis of the bonding in main group and has been also used to characterize transition metal systems. 6 Finally, the local aromaticity of the unique aromatic ring present in our system has been evaluated using the harmonic oscillator model of aromaticity (HOMA) index. 7 (Eq. S1), defined by Kruszewski and Krygowski as: 8 n ( R opt R i ) HOMA = 1 α, (Eq. S1) n i= 1 2 where n is the number of bonds considered, and α is an empirical constant (for CC bonds α = 257.7) fixed to give HOMA = 0 for a model nonaromatic system, and HOMA = 1 for a system with all bonds equal to an optimal value R opt, which is Å for C-C bonds, assumed to be achieved for fully aromatic systems. R i stands for a running bond length. S2
3 Figure S1. Transition state species for the transformation B C in a) path A and b) path B, without the participation of triflate anions. The energy values in kcal mol -1 correspond to total free energy in solution with all non electrostatic terms in CH 3 CN. Figure S2. Proton transfer within a macrocyclic ligand from a protonated secondary amine to the tertiary amine moiety. S3
4 Table S1. Optimized xyz cartesian coordinates (Å) for all compounds and transition states calculated for path A. 1 Cl A PA TS-AB PA Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H H Cl Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H B PA TS-BC PA C PA Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H S4
5 H H S O O O C F F F Cl H H H H S O O O C F F F Cl H H H H S O O O C F F F Cl H H [L 1 -Cl-H] + PA N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H Cl H H S5
6 Table S2. Optimized xyz cartesian coordinates (Å) for all compounds and transition states calculated for path B. A PB TS-AB PB B PB TS-BC PB Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H C PB [L 1 -Cl-H] + PB Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H S6
7 H H H S O O O C F F F Cl H H H H Cl H H Table S3. Optimized xyz cartesian coordinates (Å) for all compounds and transition states calculated for path C. A PC TS-AB PC B PC Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H H Cl N C C H H H Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H N C C H H H Cu N N N C C C H C C H C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H N C C H H H TS-BC PC C PC Cu N N N C C C H C C H C C H H C H Cu N N N C C C H C C H C C H H C H S7
8 H C H H C H H C H H C H H C H H C H H C H H H H H Cl H H N C C H H H O S O O C F F F H C H H C H H C H H C H H C H H C H H C H H H H H S O O O C F F F Cl H H N C C H H H S8
9 Table S4. HOMA aromaticity indexes for all species calculated in Paths A, B and C. HOMA 1 Cl A PA TS-AB PA B PA TS-BC PA C PA [L 1 -Cl-H](CF 3 SO 3 ) PA [L 1 -Cl-H]+ PA A PB TS-AB PB B PB TS-BC PB C PB [L 1 -Cl-H](CF 3 SO 3 ) PB [L 1 -Cl-H]+ PB A PC TS-AB PC B PC TS-BC PC C PC [L 1 -Cl-H](CF 3 SO 3 ) PC [L 1 -Cl-H]+ PC S9
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