Boushra S. Omar, Josephina Mallah, Mohamad Ataya, Bo Li, Xiaoguang Zhou, Santanu Malakar; Alan S. Goldman,,* and Faraj Hasanayn,*
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1 H 2 Addition to Pincer-Iridium Complexes Yielding trans-dihydride Products: Unexpected Correlations of Bond Strength with Bond Length and Vibrational Frequencies Boushra S. Omar, Josephina Mallah, Mohamad Ataya, Bo Li, Xiaoguang Zhou, Santanu Malakar; Alan S. Goldman,,* and Faraj Hasanayn,* Department of Chemistry, American University of Beirut, Beirut , Lebanon. Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, New Brunswick, NJ 08903, USA. Corresponding Authors: alan.goldman@rutgers.edu; fh19@aub.edu.lb. 1- Computational methods and validation. 2- Tables S1 and S2: Computed total energies. 3- Tables S3 and S4: Computed Metal-Ligand Bond Distances
2 1- Computational Methods and Validation. The calculations were done using Gaussian Geometry optimization and harmonic normal mode vibrational analysis were carried out at the ωb97x-d level 2 using the G(d,p) basis set on the main group elements, except for the H 2 molecule and the corresponding two hydrides in the products which carried an additional p polarization function ( G(2p)). The SDD ECP and associated basis set was used on the metals 3 augmented with one f-polarization function from Frenking s basis set (exponent = 0.94 (Ir) or 0.89 (Os)), 4 and two additional f functions with estimated exponents of 0.3 and 0.1. Geometry optimization and frequency calculations were all done while applying a polarizable SMD continuum 5 representing dichloromethane as solvent. A pruned grid defined by the SuperFine option in Gaussian was used in all calculations, and the tight convergence criterion was implemented in all geometry optimizations. The H 2 /D 2 equilibrium isotope effects (EIE) were computed at 298 K and 1.0 atm using statistical mechanics methods. 6,7 No scaling was applied to the vibrational frequencies. In the absence of experimental isotope effects for formation of a trans-dihydride complex (EIE trans ) we sought to evaluate the adequacy of the given level against the experimental EIE cis for H 2 /D 2 addition to trans- Ir(PPhMe 2 ) 2 (CO)(Cl) in toluene, which is reported to be The computed EIE cis for this reaction is This is a satisfactory result, and indicates the significantly inverse EIE trans values predicted for the reactions of the pincer complexes are reasonable. The experimental studies by Brookhart 9 and by Goldberg and Heinekey 10 have ample data that support the ωb97x-d level is adequate for describing both the absolute and relative reaction energies for H 2 addition to the square planar complexes ( G trans ). For example, in the presence of a proton donor, complex tbu4 PONOP-Ir-Me ( tbu 1) is converted nearly quantitatively to the trans-dihydride isomer under 1 atm of H 2. In contrast, tbu4 POCOP-Ir-CO ( tbu 2) undergoes only 18% conversion under 8 atm H 2. Under 8 atm H 2 on the other hand, complex tbu PCP-Ir-CO ( tbu 2 ' ) undergoes quantitative conversion. Consistent with these observations, the respective ωb97x-d standard state free energies for the given three reactions are G trans : -4.5 and +5.1 and -0.8 kcal/mol (at 298 K and 1 atm). Experimentally, changing the tbu groups of tbu 2 by isopropyl groups results in quantitative conversion to the trans dihydride under 8 atm H 2. Consistently, the given tbu/ipr substitution is computed to increase the driving force of the reaction from +5.1 to -2.8 kcal/mol. We note that G trans and EIE trans for the ipr complexes used in the text are based on one conformer in C2 symmetry. This coordinates of this conformer are given in the.mol2 file.
3 Table S1: Total ωb97xd Energies and Free Energy Correction terms of the square planar reactants and the octahedral trans-dihydride products (in au). (a) Square Planar Reactant trans-dihydride Product Complex E+Sol G correct E+Sol G correct (H) 2 G correct (D) 2 tbu 1 ( tbu4 PONOP-Ir-Me) tbu 2 ( tbu4 POCOP-Ir-CO) tbu 2' ( tbu4 PCP-Ir-CO) ipr 2 ( ipr4 POCOP-Ir-CO) Me 2 ( Me4 POCOP-Ir-CO) ipr 2' ( ipr PCP-Ir-CO) Me 2' ( Me4 PCP-Ir-CO) Me 1 ( Me4 PONOP-Ir-Me) Me 1' ( Me4 PNP-Ir-Me) Me 5 ( Me4 PONOP-Os-CO) (a) G correct is the correction term to the free energy computed at 1:00 atm and 298K. For the H 2 molecule: E+Sol = au, G correct (H) 2 = au, G correct (D) 2 = au. Table S2: Total ωb97xd Energies and Free Energy Correction terms of the cationic and free radical five coordinate intermediates (in au). (a) Protonated Product (eq 4) Free Radical Product (eq 5) Complex E+Sol G correct E+Sol G correct tbu 1 ( tbu4 PONOP-Ir-Me) tbu 2 ( tbu4 POCOP-Ir-CO) tbu 2' ( tbu4 PCP-Ir-CO) ipr 2 ( ipr4 POCOP-Ir-CO) Me 2 ( Me4 POCOP-Ir-CO) ipr 2' ( ipr PCP-Ir-CO) Me 2' ( Me4 PCP-Ir-CO) Me 1 ( Me4 PONOP-Ir-Me) Me 1' ( Me4 PNP-Ir-Me) Me 5 ( Me4 PONOP-Os-CO) (a) G correct is the correction term to the free energy computed at 1:00 atm and 298K. For the hydride anion: E+Sol = au; G correct = au. For the hydrogen atom: E+Sol = au; G correct = au.
4 X PR 2 M Y PR 2 Table S3 Metal-Ligand bond length in the Square Planar Reactants (in angstroms). Complex M-P M-X M-Y tbu 1 ( tbu4 PONOP-Ir-Me) tbu 2 ( tbu4 POCOP-Ir-CO) tbu 2' ( tbu4 PCP-Ir-CO) ipr 2 ( ipr4 POCOP-Ir-CO) Me 2 ( Me4 POCOP-Ir-CO) ipr 2' ( ipr PCP-Ir-CO) Me 2' ( Me4 PCP-Ir-CO) Me 1 ( Me4 PONOP-Ir-Me) Me 1' ( Me4 PNP-Ir-Me) Me 5 ( Me4 PONOP-Os-CO) Table S4 Metal-Ligand bond length in the trans-dihydride Products (in angstroms). Complex M-P M-X M-Y M-H tbu 1 ( tbu4 PONOP-Ir-Me) tbu 2 ( tbu4 POCOP-Ir-CO) tbu 2' ( tbu4 PCP-Ir-CO) ipr 2 ( ipr4 POCOP-Ir-CO) Me 2 ( Me4 POCOP-Ir-CO) ipr 2' ( ipr PCP-Ir-CO) Me 2' ( Me4 PCP-Ir-CO) Me 1 ( Me4 PONOP-Ir-Me) Me 1' ( Me4 PNP-Ir-Me) Me 5 ( Me4 PONOP-Os-CO)
5 References (1) Gaussian 09, Revision D.01. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G.A.; Nakatsuji, H.; Li,X.; Caricato, M.; Marenich, A.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A. Jr. ; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox. D. J. Gaussian, Inc., Wallingford CT, (2) Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections. Phys. Chem. Chem. Phys. 2008, 10, (3) (a) McLean, A. D., Chandler, G. S. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z = J. Chem. Phys. 1980, 72, (b) Raghavachari, K.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions. J. Chem. Phys. 1980, 72, (c) Rassolov, V. A.; Ratner, M. A.; Pople, J. A.; Redfern, P. C.; Curtiss, L. A. 6-31G* Basis Set for Third-Row Atoms. J. Comp. Chem. 2001, 22, (4) Höllwarth, A.; Böhlers, A. W.; Bohme, M.; Dapprich, S.; Gobbi, A.; Hollwarth, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. A set of f-polarization Functions for Pseudo-Potential Basis Sets of the Transition Metals ScCu, YAg and LaAu Chem. Phys. Lett. 1993, 208, (5) Marenich, A. V.; Cramer, C. J.; Truhlar, C. J. Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. J. Phys. Chem. B 2009, 113, (6) Carpenter, B. K. Determination of Organic Reaction Mechanisms; Wiley- Interscience: New York, (7) Gomez-Gallego, M; Sierra, M. A. Kinetic Isotope Effects in the Study of Organometallic Reaction Mechanisms. Chem. Rev. 2011, 111, (8) Janak, K. E.; Parkin, G. Experimental Evidence for a Temperature Dependent Transition between Normal and Inverse Equilibrium Isotope Effects for Oxidative Addition of H 2 to Ir(PMe 2 Ph) 2 (CO)Cl. J. Am. Chem. Soc. 2003, 125, (9) Findlater, M.; Bernskoetter, W. H.; Brookhart, M. Proton-Catalyzed Hydrogenation of a d 8 Ir(I) Complex Yields a trans Ir(III) Dihydride. J. Am. Chem. Soc. 2010, 132, (10) Goldberg, J. M.; Cherry, S. D. T.; Guard, L. M.; Kaminsky, W.; Goldberg, K. I.; Heinekey, M. D. Hydrogen Addition to (Pincer)IrI(CO) Complexes: The Importance of Steric and Electronic Factors Organometallics 2016, 35,
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