What Makes for a Good Catalytic Cycle? A Theoretical Study of the. SPhos Ligand in the Suzuki-Miyaura Reaction.
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1 This journal is (c) The Royal Society of Chemistry 2011 Supplementary Information for: What Makes for a Good Catalytic Cycle? A Theoretical Study of the SPhos Ligand in the Suzuki-Miyaura Reaction. Sebastian Kozuch and Jan M. L. Martin The Energetic Span Model S2 Theoretical Method Detailed Energies XYZ geometries S2 S4 S5 S1
2 This journal is (c) The Royal Society of Chemistry 2011 The Energetic Span Model In the energetic span model, 1-4 the TOF of a catalytic cycle can be measured as TOF = kt B E/ RT h e δ 1 GTDTS GTDI if the TDTS appears after the TDI δ E = GTDTS GTDI +ΔGr if the TDTS appears before the TDI 2 where δe, the energetic span, is the difference in Gibbs energy between the TDTS (TOF Determining Transition State) to the TDI (TOF Determining Intermediate), with the addition of the global Gibbs energy of reaction (ΔG r ) when the TDTS appears before the TDI. δe is the effective activation barrier of the global reaction. The TDTS and TDI are the intermediate and transition state that maximize δe, according to eq 2. The influence of reactants and products can be easily estimated in the energetic span model as: TOF kt [] R = B δ ERT e h [] P From TDI 3 to TDTS In this expression, the TOF is dependent only on the concentration of reactants and products ([R] and [P]) that are consumed or produced in the section of the cycle that goes from the TDI to the TDTS. Theoretical Method As can be seen in eq 1, small errors in the Gibbs energies grow to exponential errors on the TOF. Therefore, accurate energy values are critical to obtain quantitative kinetic results. Previously we tested several DFT methods on a Pd based oxidative addition reaction, 5 and found the best speed/accuracy compromise by using the pure GGA B97D functional 6 with density fitting approximation and the Def2- SV(P) basis set 7,8 for geometry optimization and frequencies, and the hybrid PBE0 9 plus the D3 dispersion correction 10 with the Def2-TZVPP basis set 7,8 for single point energies in a continuum THF S2
3 solvent model (with the SMD solvation method 11 ). The dispersion correction is critical for large and medium size systems, since most DFT methods are unable to asses long range interactions. 12,13 In summary, all QM calculations were carried out with the PBE0+D3/Def2- TZVPP(THF)//B97D/Def2-SV(P) method, using Gaussian The solvent model was the default IEFPCM. Unless specified, Gibbs thermal corrections were estimated at K and atmospheres, equivalent to a 1 M concentration in solvent (alternatively a correction of 1.89 kcal/mol can be added to a 1 atmosphere calculation). 5,15-17 In these large systems several conformers can appear. Unless specified, we show only the lowest energy conformations found. This journal is (c) The Royal Society of Chemistry S. Kozuch and S. Shaik, Acc. Chem. Res., 2011, 44, S. Kozuch and S. Shaik, J. Am. Chem. Soc., 2006, 128, S. Kozuch and S. Shaik, J. Phys. Chem. A, 2008, 112, A. Uhe, S. Kozuch, and S. Shaik, J. Comput. Chem., 2011, 32, S. Kozuch and J. M. L. Martin, ACS Catal., 2011, 1, S. Grimme, J. Comput. Chem., 2006, 27, F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., 2005, 7, A. Scha fer, C. Huber, and R. Ahlrichs, J. Chem. Phys., 1994, 100, C. Adamo and V. Barone, J. Chem. Phys., 1999, 110, S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys., 2010, 132, A. V. Marenich, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B, 2009, 113, N. Sieffert and M. Buḧl, Inorg. Chem., 2009, 48, C. L. McMullin, J. Jover, J. N. Harvey, and N. Fey, Dalton Trans., 2010, 39, Gaussian 09, Rev. B01; Frisch, M. J. et al; Gaussian, Inc., Wallingford CT, J. N. Harvey, Faraday Discuss., 2010, 145, I. J. General, J. Chem. Theory Comput., 2010, 6, J. Ho, A. Klamt, and M. L. Coote, J. Phys. Chem. A, 2010, 114, S3
4 This journal is (c) The Royal Society of Chemistry 2011 Detailed Energies Absolute energies in E h. Relative Gibbs energies in kcal/mol. E (sv) D3 G corr abs G Rel G PhBr PhB(OH) B(OH) Br Ph L A A B OA T SPhos C D E TM T G RE T L Away Conformers SPhos a A 1 Away A 2 In Away L A A B InPhos OA T D E TM T G RE T a Gibbs energies relative to the most stable conformers. S4
5 This journal is (c) The Royal Society of Chemistry 2011 S5
6 XYZ Geometries 7 B(OH)3 B O O O H H H PhB(OH)3 C C C C C C H H B H H H O O O H H H This journal is (c) The Royal Society of Chemistry PhBr C C C C C C Br H H H H H Ph2 C C C C C C H H H H H C C C C C C H H H H H S6
7 SPhos 64 L(SPhos) H H H H H C C C H H H C H H H H C C C O C C H C H H C C H C H P H H H C O H H C H C C C C H H H H H C C C C C H H H C H H C H H This journal 64 is (c) The Royal Society of Chemistry L_Away(SPhos) A1(SPhos) C Pd C P C C C C C C C C O C C C O O H C H O H H C H C H C C C C C C H C H C H H H H P H C H C C C C H C C H H C H H H H H H H H H H C H C C C C H C H H C H H C H H H H C H H C H H H H H H H H H H C H C C C C H C H H C H H C H H H H C H H C H H H H H H H H H S7
8 65 A1_Away(SPhos) H H H H C C C H H C C O H C C P H C O H C C H C C H C C H H C C C H C H H C H H C H H H H H H C C C H C H H C H H C H H H H H H Pd This journal 129 is (c) The Royal Society of Chemistry 2011 H A2_In_In(SPhos) H Pd H P C P C C C C C C C O H C H O H H H H C H C C C C C C H C C C H H H H H H H H H C H C C C C C C H H C H H C H H H H H H H C H H C H C H C H H H H H C C H C H C H H C H H C H H H H H H H C H H C H C H C H H H H C C H H H C H H H H H C C C C C C O C O S8
9 129 A2_In_Away(SPhos) Pd P P O O O C O C C C C C H C C H C H C H H C H C H C C C H C H H C C H C H H C C H C H H C H C H H C H C H C H H C H H C H C H C H H H C H C H H This journal H is (c) The Royal Society of Chemistry 2011 C H C H H H C H H C H C H H C H H C H H C H H C H H C H H C H C H H C H H C H H C H H H C H C H H C H H C H H B1(SPhos) Pd Br P C C C C C C O C O H H H C C C C C H H H H C C C H C H H H H H H C C C H H C H H H C H H H H H H C C C H H C H H H C H H H H H C C C C C C H S9
10 H H H H This journal 77 is (c) The Royal Society of Chemistry 2011 T1OA(SPhos) Pd H P Br C C C C C C O C O H H H C C C C C H H H H C C C H C H H H H H H C C C H H C H H H C H H H H H H C C C H H C H H H C H H H H H C C C C C C H H H H S10
11 94 D1(SPhos) Pd H P C C C C C C O C O H H H C C C C C H H H H C C C H C H H H H H H C C C H H C H H H C H H H H H H C C C H H C H H H C H H H H H C C C C C C H This journal H is (c) The Royal Society of Chemistry H T1TM(SPhos) H Pd O H B P H C O C H C O C H C C C C O C C C O C H C H H H H C H C H C H C C H H H H C C C H C H H H H H H C C C H H C H H H C H H H H H H C C C H H C H H H C H H H H H C C C C C C H S11
12 H H H O B H O H O H C C C C C C H H H H H This journal 87 is (c) The Royal Society of Chemistry 2011 H G1(SPhos) H Pd H H C P C C C C C C C C C C H C H O H C H O H H H H C C C C C H H H H C C C H C H H H H H H C C C H H C H H H C H H H H H H C C C H H C H H H C H H H H H C C C C C C H S12
13 87 This journal H is (c) The Royal Society of Chemistry 2011 T1RE(SPhos) H Pd H H C P C C C C C C C C C C H C H O H C H O H H H H C C C C C H H H H C C C H C H H H H H H C C C H H C H H H C H H H H H H C C C H H C H H H C H H H H H C C C C C C H S13
14 InPhos 70 L(InPhos) H H H H H H H H H H H C C C H H H C H H H H C C C O C C H C H H C C H C H P C H H C O H C C H C C C C H H H H H C C C C C H H H C H H C H H This journal 71 is (c) The Royal Society of Chemistry 2011 A1(InPhos) Pd H P H C H C H C H C H C C O C O H H H C C C C C H H H H C C C C C H H H H H H C C C H H C H H H C H H H C H H C C C H H C H H H C H H H H H A2(InPhos) Pd H P H P H C H C H C H O H C H O H H H H H H H C C C C C H H H H C C C C C C H H H H H H C C C H H C H H H C H H H C H H C C C H H C H H H C H H S14
15 H H H C C C C C C O C O H H H C C C C C H H H H C C C C C C H H H H H H C C C H H C H H H C H H H C H H C C C H H C H H H C H H H H H C This journal 83 is (c) The Royal Society of Chemistry 2011 C B1(InPhos) C Pd C H C Br C H H P H H H C H H H C H C H C C C O C O H H H C C C C C H H H H C C C C C H H H H H H C C C H H C H H H C H H H C H H C C C H H C H H H C H H H H H C S15
16 83 T1OA(InPhos) Pd H H H P H Br H H C C H C C C C O C O H H H C C C C C H H H H C C C C C H H H H H H C C C H H C H H H C H H H C H H C C C H H C H H H C H H H H H This journal C is (c) The Royal Society of Chemistry 2011 C C C C C H H H H D1(InPhos) Pd H H H P H C H C H C H C C C O C O H H H C C C C C H H H H C C C C C H H H H H H C C C H H C H H H C H H H C H H C C C H H C H H H C H H H H H C S16
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