Supporting Information for Transition State Charge-Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation
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1 Supporting Information for Transition State Charge-Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation by Daniel H. Ess, Robert J. Nielsen, William A. Goddard, III, and Roy A. Periana, Materials and Process Simulation Center, Beckman Institute, Division of Chemistry and Chemical Engineering, California Institute of Technology and The Scripps Research Institute, Scripps Florida Table of Contents Explanation of truncated ligands used in Figure 2..pS2 Full Reference 6c...pS2 Table S1. ALMO-EDA B3LYP/6-31++G(d,p) results ps2 Table S2. Comparison of 1-Pt TS protonation....ps3 Table S3. Comparison of B3LYP, BP86, and M06 E CT2-CT1 values....ps3 Figure S1. (acac) 2 IrOH Hammett plot and correlations.....ps4 Table S4. TS ALMO-EDA results of (PCP)Ir with C7H7X in.. ps5 Table S5. ALMO-EDA results of TSs not shown in Figure 2 ps5 TS Cartesian Coordinates and Absolute Energies pS6 S1
2 Explanation of Truncated ligands. For 4-IrOH, 8-Ir, and 12-Re, truncated acac ligands were used (1,3-propanedialate). For 9-W and 11Sc, Cp rather than Cp* was utilized. The PNP* ligand was truncated as PMe 2 rather than PBu 2. Referece 6c. QChem serial ALMO version Full Reference Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Table S1. B3LYP/6-31++G(d,p)[LANL2DZ] Transition State Absolutely Localized Molecular Orbital Energy Decomposition Analysis results (kcal/mol). Compare with Table 1 in text. a E CT1 b E CT2 c E SE d E HO TS E FRZ E POL 1-Pt Pt Au IrOH Ru RuNH RuOH Ir W Sc e E S2
3 Table S2. Comparison of 1-Pt and unprotonated 1-Pt. B3LYP/6-31G(d,p)[LANL2DZ]. (kcal/mol). TS E CT1 E CT2 E FRZ E POL E SE E HO E 1-Pt no proton Protonation shifts the CT energy in favor of more electrophlic character. However, as shown in the table above, the total CT interaction energy for both TSs, E CT sum to -111 kcal/mol. Therefore, the difference that make up the changes in total interaction energy is due to the E FRZ term, and likely differences in electrostatics, since it is unlikely that exchange repulsions or correlation energies change significantly. Table S3. Comparison of B3LYP, BP86, and M06 E CT2-CT1 values. (6-31G(d,p)/LANL2DZ; kcal/mol). TS B3LYP BP86 M06 1-Pt Pt Ru RuNH Ir RuOH W IrPNP Sc S3
4 Figure 14. Hammett correlations for (HS 2 O 8 )Au (red) and (acac) 2 IrOH (green) TSs with para substituted toluenes (sigma para values of NO 2 = 0.8, CF 3 = 0.5, CHO = 0.4, Cl = 0.2, F = 0.1, Me = -0.2, OH = -0.4, NH 2 = -0.7). The final free energies used to compare relative rates to toluene were computed with B3LYP/LACV3P**++ single point electronic energies with LACVP* geometries and free energy corrections, including solvation effects from implicit H 2 SO 4 or water. Red line: y = -8.8x + 0.9; R 2 = 0.9. Green line: y = -0.2x - 0.2; R 2 = 0.0. It should be noted that for the Hammett plot of (PCP)Ir in Figure 4 contains NO 2 CHO, H, OH, and NH 2 substituted toluenes. Inclusion of F and CF 3 substituents significantly deteriorated correlation. It is likely that an alternative sigma para scale might be more appropriate. However, for consistency, we have utilized the same sigma values for all Hammett correlation plots. Below in Table S4 are the ALMO-EDA results for the (PCP)Ir reaction with substituted toluenes corresponding to the Hammett plot. For toluene, E CT1 = -52 kcal/mol while the reverse E CT2 = -24 kcal/mol. As expected from the Hammett plot, E CT1 increases to -56 and -60 kcal/mol for NO 2 and CHO substitution, respectively. E CT2 also decreases slightly too. For OH and NH 2 substitution, again as expected, E CT1 decreases to -49 kcal/mol for NH 2 and stays the same for OH. E CT2 is unaffected. S4
5 Table S4. B3LYP ALMO-EDA results for (PCP)Ir insertion into the benzylic CH bond of para substituted toluenes (X group). Hammett plot is shown in Figure 4 of the text. (kcal/mol). a TS E CT1 E CT2 E FRZ E POL E SE E HO E X = NO X = CHO X = H X = OH X = NH a) 6-31G(d,p)/LANL2DZ basis set. Table S5. B3LYP ALMO-EDA results now given in text. (kcal/mol). TS E CT1 E CT2 E FRZ E POL E SE E HO E Cp(PH 3 )IrMe- CH 4 TS a Au(SO4) a Cis-(H 2 O)PtCl 2 - CH4 TS a PCPIr-CH 4 TS b PtCl 3 -CH 4 TS a a) G(d,p)/LANL2DZ basis set.b) 6-31G(d,p)/LANL2DZ basis set. S5
6 Cartesian Coordinates and Absolute Energies (au) of TS Decompositions 1-Pt: E = Pt N N N N Cl C C C C C C C C H H H H H H H C H H H H Pt-unprotonated: E = Pt N N N N Cl C C C C C C S6
7 C C H H H H H H C H H H H Pt: E = Pt Cl Cl O H H C H H H H Pt-cis-water TS: E = Pt Cl Cl O H H C H H H H S7
8 3-Au: E = Au S O O O O O S O O O H C H H H H IrOH: E = Ir O C O H C O H C C H H O C C H H O C H H H H S8
9 H Ru: E = Ru N C C N N N N N B H O H H H C H C H C H C H C H C H C H C H C H H C H H H RuNH 2 : E = S9
10 Ru N C N N N N N B H O N H C H C H C H C H C H C H C H C H C H H C H H H H Ir: E = Ir O O S10
11 O O C C C C C C C H H H H H H H H H C H H H H RuOH: E = Ru N C N N N N N B H O O H C H C H C S11
12 H C H C H C H C H C H C H C H H H H W: E = W C O C O B C C C C C H H H H H O O C H H C H S12
13 H C H H H H IrPNP: E = Ir N P P C C H C C H H H C H H H C H H H C H H H C C H H C H C H H S13
14 C H H H H Sc: E = Sc C C C C C C C C C C C H H H H H H H H H H H H H H C H H H Re: E = Re C H S14
15 C H C C H H C C H H O O O O O H C H H H H Bergman s [Cp(PH 3 )IrMe-CH 4 ] + TS: E = Ir P C C C C C C H H H H H H H H H H H S15
16 C H H H H [PtCl 3 -CH 4 ] - TS: E = Pt Cl Cl Cl C H H H H Au(HSO 4 ) TS: E = Au S O O O O H O S O H O O H C H H H H PCPIr-CH 4 TS: E = S16
17 Ir C P P C C C H H H C H H H C H H H C H H H C C H H C H C H H C H H C H H H H S17
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