SUPPORTING INFORMATION. Ammonia-Borane Dehydrogenation Promoted by a Pincer-Square- Planar Rhodium(I)-Monohydride: A Stepwise Hydrogen Transfer
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1 S 1 SUPPORTING INFORMATION Ammonia-Borane Dehydrogenation Promoted by a Pincer-Square- Planar Rhodium(I)-Monohydride: A Stepwise Hydrogen Transfer from the Substrate to the Catalyst Miguel A. Esteruelas,* Pau Nolis, Montserrat Oliván, Enrique Oñate, Adelina Vallribera, and Andrea Vélez Contents: IR spectrum of the polyaminoborane obtained from the catalytic dehydrogenation reaction S2 Plot of the H 2 evolution in the catalytic dehydrogenation of BH 3 NHMe 2 with 1 (1 mol %) in THF at 31 ºC.S2 11 B NMR spectrum of the catalytic dehydrogenation of BH 3 NHMe 2 after finishing the hydrogen evolution.s3 Plot of the volume of evolved - consumed hydrogen in the tandem dehydrogenation of BH 3 NH 3 hydrogenation of cyclohexene catalyzed by S3 Computational Details and Cartesian Coordinates of Model Complexes...S4
2 S N-H B-H 1207 Figure S1. IR spectrum of the polyaminoborane obtained from the catalytic dehydrogenation reaction. mol H 2 /mol BH3NHMe2 1 0,9 0,8 0,7 0,6 0,5 0,4 0,3 0,2 0, time (s) Figure S2. H 2 evolution in the catalytic de hydrogenation of BH 3 NHMe 2 with RhH{xant(P i Pr 2 ) 2 } (1 mol %) in THF at 31 ºC.
3 S 3 [H 2 BNMe 2 ] ppm (t, 1 J B-H = 113 Hz) ppm Figure S3. 11 B NMR spectrum of the catalytic dehydrogenation of BH 3 NHMe 2 after finishing the hydrogen evolution volume of H 2 (ml) time (h) Figure S4. Volume of evolved - consumed hydrogen in the tandem dehydrogenation of BH 3 NH 3 (in blue) hydrogenation of cyclohexene (in orange) catalyzed by RhH{xant(P i Pr 2 ) 2 } (1 mol %).
4 S 4 Computational Details and Cartesian Coordinates of Model Complexes: Computational Details. All calculations in the mechanistic studies were performed at the DFT level using the M06 1 functional as implemented in Gaussian09. 2 In geometry optimizations Rh atom was described by means of an effective core potential Lanl2dz for the inner electron and its associated double-ζ basis set for the outer ones. The 6-31G(d,p) basis set was used for the H, C, B, N, O and P atoms. All geometries were fully optimized in THF (ε = ) at 304 K or in toluene (ε = 2.37) at 298 K (2a, 2b and 2c; Figure S5) solvents using the continuum SMD model. 3 Energy calculations were performed at the M06//6-311G(d,p)/SDD 4 level in THF at 304 K or in toluene at 298 K (2a, 2b and 2c) using structures optimized on the M06//6-31G(d,p)/lanl2dz. Transition states were identified by having one imaginary frequency in the Hessian matrix. It was confirmed that transition states connect with the corresponding intermediates by means of application of an eigenvector corresponding to the imaginary frequency and subsequent optimization of the resulting structures. The complex 5 shown in Figure S6 appears in the energy profile as two rotamers (5a and 5b) by rotation about the Rh-B single bond. (1) Zhao, Y.; Truhlar, D. Theor. Chem. Acc. 2008, 120, (2) Gaussian 09, Revision A.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, (3) Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, (4) Andrae, D.; Häußermann, U. M.; Dolg, M.; Stoll, H.; Preuß, H. Theor. Chim. Acta 1990, 77,
5 S 5 2a 2b 2c Figure S5. Optimized structures for RhH 5 {xant(p i Pr 2 ) 2 (2). ΔG (304 K,THF) TS(1-3) TS(4-5) TS(5a-5b) 5a 5b TS(5-6) BH 3 NH BH 2 NH 2 + H BH 2 NH 2 + H 2 Figure S6. Energy profile (ΔG in kcal mol -1 ) for BH 3 NH 3 dehydrogenation, showing all optimized structures. The energy of 1 + BH 3 NH 3 has been taken as reference. 5a and 5b are rotamers about the Rh-B single bond.
6 S 6 1 Rh P O C C H C H C H C C C C H H C H H C C P C C H C H C H C C H C C H H H H H C H H H C H H H C H H H C H C H H H H
7 S 7 H C H H H C H H H C H H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= TS(1-3) Rh P O C C H C H C H C C C C H H C H H C C P C C H C H C H C C H C C H
8 S 8 H H H H C H H H C H H H C H H H C H C H H H H H C H H H C H H H C H H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= Rh P O C C H C H C H C C
9 C C H H C H H C C P C C H C H C H C C H C C H H H H H C H H H C H H H C H H H C H C H H H H H C H H H C H H H C H H H H S 9
10 S (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= Rh P O C C H C H C H C C C C H H C H H C C P C C H C H C H C C H C C H H H H H H H B H H N H H H C
11 S 11 H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= TS(4-5) Rh P O C C H C H C H C C C C H H C H
12 H C C P C C H C H C H C C H C C H H H H H H H B H H N H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H S 12
13 S 13 H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= a Rh P O C C H C H C H C C C C H H C H H C C P C C H C H C H C C H C C H H H H H H H B H H N H H
14 S 14 H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= TS(5a-5b) Rh P O C C H C H C H C C C C H H
15 C H H C C P C C H C H C H C C H C C H H H H H H H B H H N H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H S 15
16 S 16 C H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= b Rh P O C C H C H C H C C C C H H C H H C C P C C H C H C H C C H C C H H H H H H H B H H N
17 S 17 H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= TS(5-6) Rh P O C C H C H C H C C C C
18 H H C H H C C P C C H C H C H C C H C C H H H H H H B H H N H H H C H H H C H H H C H H H C H C H H H H H C H H H C H H S 18
19 S 19 H C H H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= Rh P O C C H C H C H C C C C H H C H H C C P C C H C H C H C C H C C H H H H H H B H H
20 S 20 N H H H C H H H C H H H C H H H C H C H H H H H C H H H C H H H C H H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= BH 3 NH 3 B H H N H H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy=
21 S 21 Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= BH 2 NH 2 B H H N H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= H 2 H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= a Rh P O C C H C H C H C C C C H H C H H C C P C
22 S 22 C H C H C H C C H C C H H H H H H H C H H H C H H H C H H H C H C H H H H H C H H H C H H H C H H H H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies=
23 S 23 Sum of electronic and thermal Free Energies= b Rh P O C C H C H C H C C C C H H C H H C C P C C H C H C H C C H C C H H H H H H H C H H H C H H H C H H H C H C
24 S 24 H H H H H C H H H C H H H C H H H H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= c Rh P O C C H C H C H C C C C H H C H H C C P C C H C H C H
25 S 25 C C H C C H H H H H H H C H H H C H H H C H H H C H C H H H H H C H H H C H H H C H H H H H H (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies=
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