Supporting Information. Investigating the Nature of Palladium Chain-Walking in the Enantioselective Redox-Relay Heck Reaction of Alkenyl Alcohols
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1 Supporting Information Investigating the Nature of Palladium Chain-Walking in the Enantioselective Redox-Relay eck Reaction of lkenyl lcohols Margaret J. ilton, 1 Li-Ping Xu, 2 Per-Ola Norrby, 3 Yun-ong Wu, 2 Olaf Wiest, 2,4 and Matthew S. Sigman 1* 1 epartment of Chemistry, University of Utah, 315 S East, Salt Lake City, UT Lab of Computational Chemistry and rug esign, Laboratory of Chemical Genomics, Peking University Shenzhen Graduate School, Shenzhen , China. 3 epartment of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, SE Göteborg, Sweden, 4 epartment of Chemistry and Biochemistry, University of Notre ame, Notre ame, Indiana Table of Contents Scheme S1 S2 1 NMR shift calculations for compound 15 S2 3 Kinetic Isotope Effect Calculation S3 4 References Energies of the Calculated Structures Cartesian Coordinates NMR Spectra S4 S5 S5 S30 S31 S1
2 Scheme S1. Evaluation of deuterium labels and site selectivity resulting from (E)-labeled alkene. >95% 1 >95% 1 (E)-1 O γ-insertion β-insertion R = CO 2Me, γ:β (9.2 :1) = OMe, γ:β (1.2 :1) [Pd] γ β O r 1- r γ β O Pd 1-G R <5% O γ d β >95% (E)-8 2 >95% 1 r R γ O [Pd]- >95% 1 O (E)-7 1 NMR shift calculations for compound 15 protocol was followed, which provided specific instructions and the scripts necessary to complete NMR shift calculations. 1 ny deviations from this protocol are noted below. The following is a summary of the procedure: Step 1: Conformational analysis. 12 conformers found. Lowest energy conformer shown below: Step 2: Geometry optimization of each conformer. Step 3: NMR shielding tensors calculated for each conformer. Step 4: Boltzmann weighting of the tensors. The type of file read by the provided python script nmr-data_compilation.py was S2
3 changed from.out to.log in the section shown below: def read_gaussian_outputfiles(): list_of_files = [] for file in glob.glob('*.log'): list_of_files.append(file) return list_of_files Step 5: Conversion of tensors to ppm. The following equation was used to convert the computed tensors to chemical shifts, where δ is the chemical shift in ppm, σ is the computed shielding tensor: σ iiiiiiiii δ = ssspe The provided scaling factors are (intercept) and -767 (slope). Step 6: Comparison of experimental and calculated shifts. Since calculations were performed on a static molecule, the shifts of protons that are magnetically equivalent were averaged (i.e. methyl protons). The calculated 1 NMR shifts were matched up with the experimental shifts. Then, the identity of each proton was compared. The calculated assignment agreed with experimental (See plot below). Calculated 1 NMR Shift (ppm) Equation y = a + b*x Weight No Weighting Residual Sum of Squares Pearson's r dj. R-Square Value Standard Error Intercept B Slope Experimental 1 NMR Shift (ppm) Step 7: Peak assignment (Shown on spectra). Kinetic Isotope Effect Calculation KIE = k = i G G RT k G = G (TS) G (Riaiiaii) G = G (TS) G (Riaiiaii) G G = G (TS) G (TS) + (G (Riaiiaii) G (Riaiiaii)) G(TS) and G(Reactant) are free energy corrections of the transition state and the reactant in the frequency calculation. S3
4 The KIE obtained was corrected for tunneling effects 2 using the formula proposed by Bell 3. KIE corr = k Q t() k Q t () Q t = 0.5u sii0.5u u = hv kt = v [cm 1 ] T[K] Calculated free energy correction and vibrational data: Item G (TS) G (TS) G (Riaiiaii) G (Riaiiaii) v v Value Taking these parameters into the equations, we can get: KIE corr = References 1. Willoughby, P..; Jansma, M. J.; oye, T. R. Nat. Protocols 2014, 9, Saunders, W.. J. m. Chem. Soc. 1985, 107, Bell, R. P. The Tunnel Effect in Chemistry; Chapman and all: New York, 1980; pp S4
5 Single point energies (M06 with S basis set for Pd, G(d,p) for all other atoms and SM implicit solvent model with parameters for MF), thermal corrections to free energies (from M06/LNL2Z+f/6-31+G(d) gas phase frequency calculations), and final free Gibbs energies for all structures reported in the manuscript (in artree). Single point energy Thermal in solvent corrections Free energy TS(-E) E F W TS(1-2) W O TS(O1-O2) O W TS(W3-W4) W Cartesian coordinates for complexes and transition states (Cartesian coordinates and imaginary frequencies of the reported geometries optimized at M06/ Lanl2dz+f for Pd, 6-31+G* for all other atoms) Pd C C C C C N C F F F S5
6 C O N C C C C C C C C C C C C C O O C C C C S6
7 O C C TS (-E) Imaginary Frequency: Pd C C C C C N C F F F C O N C C C C C S7
8 C C C C C C C C O O C C C C O C C E Pd C C C C S8
9 C N C F F F C O N C C C C C C C C C C C C C O O C S9
10 C C C O C C F Pd C C C C C N C F F F C O N C C C S10
11 C C C C C C C C C C O O C C C C O C C S11
12 W1 Pd C C C C C N C F F F C O N C C C C C C C C C C C C S12
13 C O O C C C C O C C N C O C C TS (W3-W4) Imaginary Frequency: Pd S13
14 C C C C C N C F F F C O N C C C C C C C C C C C C S14
15 C O O C C C C O C C N C O C C W2 Pd C C C C C N S15
16 C F F F C O N C C C C C C C C C C C C C O O C S16
17 C C C O C C O1 Pd C C C C C N C F F F C O N C C C C S17
18 C C C C C C C C C O O C C C C C C O TS (O1-O2) S18
19 Imaginary Frequency: Pd C C C C C N C F F F C O N C C C C C C C C C C C C S19
20 C O O C C C C C C O O2 Pd C C C C C N C F F F C O N S20
21 C C C C C C C C C C C C C O O C C C C S21
22 O C C W3 Pd C C C C C N C F F F C O N C C C C C C S22
23 C C C C C C C O O C C C C C C O N C O C C S23
24 TS (W3-W4) Imaginary Frequency: Pd C C C C C N C F F F C O N C C C C C C N C O S24
25 C C C C C C C C C O O C C C C C C O W4 Pd C S25
26 C C C C N C F F F C O N C C C C C C C C C C C C C S26
27 O O C C C C C C O Isotope effect: Reactant Pd C C C C C N C F F F C O N C C S27
28 C C C C C C C C C C C O O C C C C C C S28
29 O Isotope effect: TS Pd C C C C C N C F F F C O N C C C C C C C C C C S29
30 C C C O O C C C C C C O S30
31 500 Mz (CCl3) (Z)-1 O 89% 1 89% S
32 500 Mz (CCl3) (E)-1 >95% 1 O >95% S
33 300 Mz (CCl3) C OTBS S
34 300 Mz (CCl3) >95% 3 3 C O S
35 300 Mz (CCl3) O OMe S
36 125 Mz (CCl3) O OMe S
37 500 Mz (CCl3) >95% 2 O S
38 300 Mz (CCl3) O OMe S
39 Mz (CCl3) O OMe S
40 300 Mz (CCl3) O >95% S
41 500 Mz (CCl3) O >95% S
42 500 Mz (CCl3) Ph Ph Ph O I S
43 125 Mz (CCl3) Ph Ph Ph O I S
44 500 Mz (CCl3) O S
45 500 Mz (CCl3) >95% 2 O S
46 B C E O F G CO 2 Me G F C E B Reproduced with permission from Mei et. al. JCS 2013,135, S
47 500 Mz (CCl3) B O CO 2 Me Z-7-CO 2 Me B S
48 500 Mz (CCl3) CO 2 Me B O C O E-7-CO 2 Me E-8-CO 2 Me CO 2 Me C B S
49 OMe B C E O + F I G J K L M O F G OMe G F I L M E C BK J Reproduced with permission from Mei et. al. JCS 2013,135, S
50 OMe O O OMe Z-7-OMe Z-8-OMe B C 500 Mz (CCl3) B C S50
51 OMe O O OMe E-7-OMe E-8-OMe B C 500 Mz (CCl3) B C S51
52 CO 2 Me B C O + E O F CO 2 Me G E F G B C Reproduced with permission from Mei et. al. JCS 2013,135, S
53 500 Mz (CCl3) C B C O CO 2 Me 9-CO 2 Me C B S
54 G OMe B C O E + F I J K O E F OMe G F G E J K B C I Reproduced with permission from Mei et. al. JCS 2013,135, S
55 500 Mz (CCl3) OMe OMe 3 C B C O 3 C E F O 2 C G E F O 9-OMe 10-OMe 11-OMe OMe /F E C B G S
56 Mz (CCl3) B CO 2 Me O O CO 2 Me + 12 B C E F E C/F S56
57 B C E O F CO 2 Me G F G E C B Reproduced with permission from Mei et. al. JCS 2013,135, S
58 500 Mz (CCl3) O B C E O F CO 2 Me F C B/ E S
59 CO 2 Me B C O + E F O CO 2 Me C/F B E Reproduced with permission from Mei et. al. JCS 2013,135, S
60 CO 2 Me C B O 500 Mz (CCl3) 14-O O CO 2 Me E E B F G F / S60
61 Mz (CCl3) CO 2 Me O 18/19-O B B S61
62 125 Mz (CCl3) /19-O O CO 2 Me S
63 MeO 2 C O 15 B C E F G 800 Mz (CCl3) B C E F G S63
64 125 Mz (CCl3) MeO 2 C O S
65 500 Mz (CCl3) B MeO 2 C O C E E C B S
66 500 Mz (CCl3) B MeO 2 C O C E E C B S
67 MeO 2 C O 20/21 B C E F 500 Mz (CCl3) B C E F S67
68 125 Mz (CCl3) /21 MeO 2 C O S
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