A Straightforward Access to Stable, 16 Valence-electron Phosphine-Stabilized Fe 0 Olefin Complexes and their Reactivity
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1 A Straightforward Access to Stable, 16 Valence-electron Phosphine-Stabilized Fe 0 Olefin Complexes and their Reactivity Benjamin Burcher, [a] Kevin J. Sanders, [b] Ladislav Benda, [b] Guido Pintacuda, [b] Erwann Jeanneau, [c] Andreas A. Danopoulos, [d] Pierre Braunstein, [d] Hélène Olivier-Bourbigou [a] and Pierre-Alain R. Breuil* [a] [a] [b] [c] [d] B. Burcher, Dr. H. Olivier-Bourbigou, Dr. P.-A. R. Breuil IFP Energies nouvelles Rond-point de l echangeur de Solaize, BP 3, Solaize, France pierre-alain.breuil@ifpen.fr K. J. Sanders, Dr. L. Benda, Dr. G. Pintacuda Institut des Sciences Analytiques, UMR 5280 CNRS, Université de Lyon, École Normale Supérieure de Lyon 5 rue de la Doua, Villeurbanne, France Dr E. Jeanneau Centre de Diffractométrie Henri Longchambon Site CLEA - Bât. ISA, 3ème étage, 5 rue de La Doua; Villeurbanne, France Dr. A. Danopoulos, Dr. P. Braunstein Université de Strasbourg, CNRS, CHIMIE UMR 7177, Laboratoire de Chimie de Coordination, 4 rue Blaise Pascal, CS90032, Strasbourg, France SUPPORTING INFORMATION S1
2 1. Crystallographic Summary of Complexes FT-IR spectra of complexes 2, 4 and Determination of the structure of complex Solution NMR Spectra of Diamagnetic Complexes 6, 8 and Crystallographic Summary of Complexes FT-IR spectra of complexes 6, 7, 8 and S2
3 1. Crystallographic Summary of Complexes 1-4 A suitable crystal was selected and mounted on a Gemini kappa-geometry diffractometer (Agilent Technologies UK Ltd) equipped with an Atlas CCD detector and using Mo radiation ( λ= Å). Intensities were collected at 150 K by means of the CrysalisPro software. [1] Reflection indexing, unitcell parameters refinement, Lorentz-polarization correction, peak integration and background determination were carried out with the CrysalisPro software. An analytical absorption correction was applied using the modeled faces of the crystal. [2] The resulting set of hkl was used for structure solution and refinement. The structures were solved by direct methods with SIR97 [3] and the least-square refinement on F 2 was achieved with the CRYSTALS software. [4] All non-hydrogen atoms were refined anisotropically. The hydrogen atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularize their geometry (C-H in the range and N-H in the range Å) and U iso (H) (in the range times U eq of the parent atom), after which the positions were refined with riding constraints. CCDC (4), CCDC (2), CCDC (1), CCDC (3) These data can be obtained free of charge from the Cambridge Crystallographic Data Centre via Table S1. X-ray Crystal Structure Analysis of Complex 1 C 34 H 42 FeOP 2 Si 2 F(000) = 1352 M r = D x = Mg m -3 Monoclinic, P2 1 /n Mo Kα radiation, λ = Å Hall symbol: -P 2yn Cell parameters from 9213 reflections a = (12) Å θ = b = (13) Å µ = 0.64 mm -1 c = (13) Å T = 150 K β = (8) Needle, black V = (5) Å mm Z = 4 Data collection Xcalibur, Atlas, Gemini ultra diffractometer Radiation source: Enhance (Mo) X-ray Source Graphite monochromator R int = independent reflections 6362 reflections with I > 2.0σ(I) [1] CrysAlisPro, Agilent Technologies, Version (release CrysAlis171.NET) (compiled Jan ,15:58:25) [2] R. C. Clark, J. S. Reid, Acta Cryst. 1995, A51, [3] A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A. Guagliardi, A. Grazia, G. Moliterni, G. Polidori, R. J. Spagna, App. Cryst. 1999, 32, [4] P. W. Betteridge, J. R. Carruthers, R. I. Cooper, K. Prout, D. J. Watkin, J. Appl. Cryst. 2003, 36, S3
4 Detector resolution: pixels mm -1 θ max = 29.7, θ min = 3.1 ω scans h = Absorption correction: analytical CrysAlis PRO, Agilent Technologies, Version (release CrysAlis171.NET) (compiled May ,16:03:01) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, ) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. k = T min = 0.757, T max = l = measured reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = Primary atom site location: structure-invariant direct methods Hydrogen site location: difference Fourier map H-atom parameters constrained S = 1.03 ( /σ) max = reflections max = 0.81 e Å parameters min = e Å -3 0 restraints Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A 0 *T 0 (x) + A 1 *T 1 (x) + A n-1 ]*T n-1 (x)] where A i are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1- (deltaf/6*sigmaf) 2 ] 2 A i are: E Table S2. X-ray Crystal Structure Analysis of Complex 2 C 35 H 44 FeOP 2 Si 2 Z = 2 M r = F(000) = 692 Triclinic, P 1 D x = Mg m -3 Hall symbol: -P 1 Mo Kα radiation, λ = Å a = (5) Å Cell parameters from reflections b = (4) Å θ = c = (5) Å µ = 0.64 mm -1 α = (3) T = 150 K β = (3) Plate, black γ = (4) mm V = (12) Å 3 Data collection S4
5 Xcalibur, Eos, Nova diffractometer Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source Mirror monochromator R int = independent reflections 6931 reflections with I > 2.0σ(I) Detector resolution: pixels mm -1 θ max = 29.4, θ min = 3.0 ω scans h = Absorption correction: analytical CrysAlis PRO (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, ) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. k = T min = 0.637, T max = l = measured reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = Primary atom site location: structure-invariant direct methods Hydrogen site location: difference Fourier map H-atom parameters constrained S = 0.96 ( /σ) max = reflections max = 0.62 e Å parameters min = e Å -3 0 restraints Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A 0 *T 0 (x) + A 1 *T 1 (x) + A n-1 ]*T n-1 (x)] where A i are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1- (deltaf/6*sigmaf) 2 ] 2 A i are: 0.112E E Table S3. X-ray Crystal Structure Analysis of Complex 3 C 14 H 36 FeOP 2 Si 2 F(000) = 848 M r = D x = Mg m -3 Monoclinic, I12/c1 Mo Kα radiation, λ = Å Hall symbol: -I 2yc Cell parameters from reflections a = (3) Å θ = b = (12) Å µ = 0.96 mm -1 c = (3) Å T = 150 K β = (3) Plate, black V = (9) Å mm S5
6 Z = 4 Data collection Xcalibur, Eos, Nova diffractometer Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source Mirror monochromator R int = independent reflections 2453 reflections with I > 2.0σ(I) Detector resolution: pixels mm -1 θ max = 29.2, θ min = 2.9 ω scans h = Absorption correction: gaussian CrysAlis PRO (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. k = T min = 0.602, T max = l = measured reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = Primary atom site location: structure-invariant direct methods Hydrogen site location: difference Fourier map H-atom parameters constrained S = 1.04 ( /σ) max = reflections max = 0.43 e Å parameters min = e Å -3 0 restraints Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A 0 *T 0 (x) + A 1 *T 1 (x) + A n-1 ]*T n-1 (x)] where A i are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1- (deltaf/6*sigmaf) 2 ] 2 A i are: E Table S4. X-ray Crystal Structure Analysis of Complex 4 C 20 H 39 FeN 2 OPSi 2 F(000) = 2000 M r = D x = Mg m -3 Monoclinic, C2/c Mo Kα radiation, λ = Å Hall symbol: -C 2yc Cell parameters from reflections a = (5) Å θ = b = (7) Å µ = 0.77 mm -1 c = (3) Å T = 150 K S6
7 β = (2) V = (18) Å 3 Z = 8 Prism, black mm Data collection Xcalibur, Atlas, Gemini ultra diffractometer Radiation source: Enhance (Mo) X-ray Source Graphite monochromator R int = independent reflections 5445 reflections with I > 2.0σ(I) Detector resolution: pixels mm -1 θ max = 29.6, θ min = 2.9 ω scans h = Absorption correction: analytical CrysAlis PRO, Agilent Technologies, Version (release CrysAlis171.NET) (compiled May ,16:03:01) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, ) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. k = T min = 0.681, T max = l = measured reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = S = 0.98 ( /σ) max = reflections max = 0.69 e Å parameters min = e Å restraints Primary atom site location: structure-invariant direct methods Hydrogen site location: difference Fourier map H atoms treated by a mixture of independent and constrained refinement Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A 0 *T 0 (x) + A 1 *T 1 (x) + A n-1 ]*T n-1 (x)] where A i are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1- (deltaf/6*sigmaf) 2 ] 2 A i are: 0.292E E E E FT-IR spectra of complexes 2, 4 and 5 S7
8 Figure S1. FT-IR spectrum of complex 2 S8
9 Figure S2. FT-IR spectrum of complex 4 S9
10 Figure S3. FT-IR spectrum of complex 5 S10
11 3. Determination of the structure of complex 5 Further computational details. The hyperfine shielding calculations were performed with two approaches, allowing to assess the importance of spin-orbit coupling (SOC). An approximation to doublet-like theory of McConnell [5] was employed, where the SOC effects on the g-tensor were completely neglected (employing the free-electron value g e instead), leading to an approximate formula with only contact term contributing to the hyperfine shielding: ( ) ħ. (Eq. S1) The results of this simplified SOC-free calculation were compared to the rigorous treatment employing the recent formulation of Kurland-McGarvey PNMR theory [6] in terms of EPR property tensors by Vaara et al., [7] where = ħ, (Eq. S2) = ( ) =,, =,,, =., 4. Solution NMR Spectra of Diamagnetic Complexes 6, 8 and 9 NMR spectra were recorded on a Bruker AV 300 MHz. Deuterated solvents were purchased from Sigma-Aldrich or Eurisotop. [5] H. M. McConnell, D. B. Chesnut, The Journal of Chemical Physics 1958, 28, [6] R. J. Kurland, B. R. McGarvey, J. Magn. Reson. 1970, 2, [7] J. Vaara, S. A. Rouf, J. Mareš, J. Chem. Theory Comput. 2015, 11, S11
12 Figure S4. 1 H NMR (300 MHz, C 6 D 6, 300 K) of 6 S12
13 Figure S5. 31 P NMR (121 MHz, C 6 D 6, 300 K) of 6 S13
14 Figure S6. 1 H NMR (300 MHz, C 6 D 6, 300 K) of 8 S14
15 Figure S7. 31 P NMR (121 MHz, C 6 D 6, 300 K) of 8 S15
16 Figure S8. 13 C NMR (75 MHz, C 6 D 6, 300 K) of 8 S16
17 Figure S9. 1 H (300 MHz, C 6 D 6, 300 K) NMR spectrum of 9. S17
18 Figure S P (121 MHz, C 6 D 6, 300 K) NMR spectrum of 9 S18
19 Figure S C NMR (75 MHz, C 6 D 6, 300 K) of 9 5. Crystallographic Summary of Complexes 7-9 Figure S12. X-ray Crystal Structure Analysis of Complex 7 Thermal ellipsoid representation (at 50% probability) of complex 7. H atoms have been omitted for clarity. Selected bond length (Å) and angles ( ): P2-Fe1-P (2); P29-Fe1-P (2); C57-C (3); C56-Fe (2); C57-Fe (2); P4-Fe (6); P2-Fe (6); P31-Fe (6); P29-Fe (6). S19
20 Table S5. X-ray Crystal Structure Analysis of Complex 7 C 50 H 46 FeN 2 P 4 2(C 7 H 8 ) Z = 2 M r = F(000) = 1092 Triclinic, P 1 D x = Mg m -3 Hall symbol: -P 1 Mo Kα radiation, λ = Å a = (3) Å Cell parameters from reflections b = (4) Å θ = c = (3) Å µ = 0.44 mm -1 α = (2) T = 150 K β = (2) Block, dark red γ = (2) mm V = (12) Å 3 Data collection Xcalibur, Eos, Nova diffractometer Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source Mirror monochromator R int = independent reflections reflections with I > 2.0σ(I) Detector resolution: pixels mm -1 θ max = 29.3, θ min = 3.2 ω scans h = Absorption correction: analytical CrysAlis PRO (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, ) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. k = T min = 0.783, T max = l = measured reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = Primary atom site location: structure-invariant direct methods Hydrogen site location: difference Fourier map H atoms treated by a mixture of independent and constrained refinement wr(f 2 ) = Method = Modified Sheldrick w = 1/[σ 2 (F 2 ) + ( 0.04P) P], where P = (max(f o 2,0) + 2F c 2 )/3 S = 0.99 ( /σ) max = reflections max = 1.59 e Å -3 S20
21 646 parameters min = e Å -3 7 restraints Figure S13. X-ray Crystal Structure Analysis of Complex 8 Figure 1. Thermal ellipsoid representation (at 50% probability) of complex 8 (50% probability displacement ellipsoids). H atoms have been omitted for clarity. Selected bond length (Å) and angles ( ): P2-Fe1-P (8); P33-Fe-P (8); C59-C (11); C59-Fe (8); C58-Fe (7); P5-Fe (2); P2-Fe (2); P33-Fe (2); P30-Fe (2). Table S6. X-ray Crystal Structure Analysis of Complex 8 C 54 H 52 FeP 4 F(000) = 1848 M r = D x = Mg m -3 Monoclinic, P2 1 /c Hall symbol: -P 2ybc a = (3) Å θ = b = (12) Å µ = 0.54 mm -1 c = (2) Å β = (13) V = (9) Å 3 Z = 4 Data collection Xcalibur, Atlas, Gemini ultra diffractometer Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source Mo Kα radiation, λ = Å Cell parameters from 6795 reflections T = 150 K Needle, dark red mm Graphite monochromator R int = independent reflections 5727 reflections with I > 2.0σ(I) S21
22 Detector resolution: pixels mm -1 θ max = 29.7, θ min = 3.0 ω scans h = Absorption correction: analytical CrysAlis PRO (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, ) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. k = T min = 0.879, T max = l = measured reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = Primary atom site location: structure-invariant direct methods Hydrogen site location: difference Fourier map H-atom parameters not refined S = 0.92 ( /σ) max = reflections max = 2.21 e Å parameters min = e Å -3 0 restraints Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A 0 *T 0 (x) + A 1 *T 1 (x) + A n-1 ]*T n-1 (x)] where A i are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1- (deltaf/6*sigmaf) 2 ] 2 A i are: Table S7. X-ray Crystal Structure Analysis of Complex 9 C 35 H 43 FeP 3 F(000) = M r = D x = Mg m -3 Monoclinic, P2 1 /n Cu Kα radiation, λ = Å Hall symbol: -P 2yn Cell parameters from 3917 reflections a = (2) Å θ = b = (14) Å µ = 5.33 mm -1 c = (3) Å T = 150 K β = (17) Needle, black V = (8) Å mm Z = 4 S22
23 Data collection Xcalibur, Atlas, Gemini ultra diffractometer Radiation source: fine-focus sealed X-ray tube, Enhance Ultra (Cu) X-ray Source Mirror monochromator R int = independent reflections 4139 reflections with I > 2.0σ(I) Detector resolution: pixels mm -1 θ max = 67.0, θ min = 4.1 ω scans h = Absorption correction: gaussian CrysAlis PRO (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. k = T min = 0.315, T max = l = measured reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = Primary atom site location: structure-invariant direct methods Hydrogen site location: difference Fourier map H-atom parameters constrained S = 0.97 ( /σ) max = reflections max = 0.98 e Å parameters min = e Å -3 0 restraints Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A 0 *T 0 (x) + A 1 *T 1 (x) + A n-1 ]*T n-1 (x)] where A i are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1- (deltaf/6*sigmaf) 2 ] 2 A i are: FT-IR spectra of complexes 6, 7, 8 and 9 S23
24 Figure S14. FT-IR spectrum of complex 6 S24
25 Figure S15. FT-IR spectrum of complex 7 S25
26 Figure S16. FT-IR spectrum of complex 8 S26
27 Figure S17. FT-IR spectrum of complex 9 S27
28 S28
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