Calculation of Thermodynamic Hydricities and the. Design of Hydride Donors for CO 2 Reduction

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1 Calculation of Thermodynamic Hydricities and the Design of Hydride Donors for CO 2 Reduction James T. Muckerman,* Patrick Achord, Carol Creutz, Dmitry E. Polyansky, and Etsuko Fujita Chemistry Department, Brookhaven National Laboratory, Upton, Supporting Information Text S1 providing details of the computational methods Text S2 describing why the isomers of [Ru(bpy) 2 (pbnhh)] 2+ and [Ru(bpy) 2 (pbnhh)] + aren t even stronger hydride donors Text S3 providing details of experimental procedures Fig. S1showing a thermodynamic cycle for determining the hydricity of a hydride donor from experimental data Fig. S2 showing calculated TD-DFT spectrum of [Ru(bpy) 2 (pbnhh)] 2+, its frontier orbitals, and transition assignments Fig. S3 of the singly-occupied molecular orbital (SOMO) of [Ru(bpy) 2 (pbnhh)] + showing delocalization of the electron from the third reduction to be delocalized over the two bpy ligands Fig. S4 showing Mulliken atomic spin densities in the [Ru(bpy) 2 (pbnh )] 2+ species Fig. S5 showing the structures of the species in the reaction of [Ru(bpy) 2 (pbnhh)] + with CpRe(NO)(CO) 3 + Table S1 listing calculated free energies relevant to the disproportionation reaction of [Ru(bpy) 2 (pbnh )] 2+ Table S2 listing calculated enthalpies and free energies of activation and reaction for four intermolecular hydride-transfer reactions Table S3 listing selected calculated geometric parameters of species involved in the same four hydridetransfer reactions 1

2 Text S1. Details of the Computational Methods Unless otherwise specified, all quoted calculations used the Gaussian 03 program package(1) and the hybrid B3LYP DFT method(2-4), using the MWB28+f ECP and basis for Ru(5, 6), the LANL2DZ+f ECP and basis for Re(7-9) and 6-31+G(d,p) basis(10-19) for all other atoms. Extensive preliminary calculations were carried out using the LANL2DZ ECP and basis for metals(7-9) and the D95V basis for all other elements(20). The results reported here for the iso-pbn complexes were obtained with this basis. We used a self-consistent reaction field (SCRF) treatment with a polarizable continuum model (PCM) with UAHF radii to simulate the solvation of all species in acetonitrile solution(21-23). All structure optimizations and vibrational frequency calculations were carried out in this model of an acetonitrile solution. While we have previously published TD-DFT spectra of [Ru(bpy) 2 (pbn)] 2+ and of [Ru(bpy) 2 (pbnhh)] 2+ (24), here we discuss assignments of the UV-vis spectrum of [Ru(bpy) 2 (pbnhh)] 2+ based on new TD-B3LYP calculations. Most hydride donor or acceptor molecules have a standard state defined as one molar in the solution phase, and a standard state correction has to be made to the quantum chemical convention of one atmosphere partial pressure in the gas phase. Some donor (e.g., H 2 ) or acceptor (e.g., CO or CO 2 ) molecules have gas-phase standard states, so we do not apply the G o * of 1.89 kcal/mol correction to convert them to a 1 M solution phase standard state. Text S2. Why aren t the isomers of [Ru(bpy) 2 (pbnhh)] 2+ and [Ru(bpy) 2 (pbnhh)] + even stronger hydride donors? Donation of a hydride ion from [Ru(bpy) 2 (pbnhh)] 2+ causes the active pbn ring to gain aromaticity, and presumably more stability. On the other hand, the elimination of the remaining proton on [Ru(bpy) 2 (pbnh + )] 3+ is considerably exergonic, and if the loss of this proton is not concerted with the donation of the hydride, the full energy of the two photons required to make the [Ru(bpy) 2 (pbnhh)] 2+ is 2

3 not recovered. The analogous reaction starting from the [Ru(bpy) 2 (pbnhh)] + species does not confer aromaticity on the pbnh ligand, which is also stable with respect to proton loss. Text S3. Details of Experimental Procedures UV-vis spectra were measured in dry acetonitrile in a 1 cm quartz cuvette using an Agilent 8453 UVvis Diode Array spectrophotometer. The concentration of [Ru(bpy) 2 (pbnhh)] 2+ was ca. 50 µm in all experiments. Na/Hg reduction of an acetonitrile solution of [Ru(bpy) 2 (pbnhh)] 2+ was performed under vacuum using a high vacuum line and custom glassware. The progress of the reduction was followed spectroscopically during gradual reduction of the starting material. The formation of the one-electronreduced product was assumed to be completed after deviation from isosbestic behavior of the UV-vis spectrum was observed. The transient spectra of the excited state of [Ru(bpy) 2 (pbnhh)] 2+ were measured in dry de-aerated acetonitrile after excitation by the third harmonic of a Nd 3+ YAG laser and probed by a Xe pulsed lamp. The detailed description of the setup can be found elsewhere(24). The excited state quenching experiments were conducted using similar conditions and using 100 mm of 1,4- diazabicyclo[2.2.2]octane (DABCO) as a quencher. The hydride transfer reaction from [Ru(bpy) 2 (pbnhh)](pf 6 ) 2 to [CpRe(NO)(CO) 2 ](BF 4 ) was carried out in CD 3 CN using custom glassware under vacuum. After a [Ru(bpy) 2 (pbnhh)] + solution was prepared from 3.5 mg [Ru(bpy) 2 (pbnhh)](pf 6 ) 2 using glassware equipped with a 0.5 mm optical cell, a Na/Hg chamber and a break seal by the process described above, the camber containing the resulting [Ru(bpy) 2 (pbnhh)] + solution was separated by flame sealing. The glassware containing [Ru(bpy) 2 (pbnhh)] + was connected to another custom-made glassware with a chamber containing 3 mg [CpRe(NO)(CO) 2 ](BF 4 ) solid and an NMR tube. The [Ru(bpy) 2 (pbnhh)] + solution was added to the [CpRe(NO)(CO) 2 ](BF 4 ) via a break seal, and the resulting mixture was transferred to the NMR tube, which was separated by flame sealing. Gas samples were taken from the resulting reaction mixture in 3

4 another part of the glassware for analysis using a Agilent 6890N GC equipped with TCD and FID detectors, however, the quantification of the evolved CH 4 (and CO) was difficult owing to the use of liquid N 2 during part of the procedure (i.e., some of the produced CH 4 may have remained in the NMR tube). 4

5 D H D + + H G* H (D H), hydricity of D H (S1) D H D + H + G* + H (D H), acidity of D H (S2) D + + 2e D 2FE*(D + /D ), 2e reduction of the conjugate acceptor (S3) H 2 H + H + G* hetero (H 2 ), H 2 heterolysis (S4) 2H + + 2e H 2 2FE*(NHE), reduction of H + (S5) (S1) = (S2) (S3) + (S4) + (S5) G* H (D H) = G*H + (D H) + 2FE*(D+ /D ) + G* hetero (H 2 ) 2FE*(NHE) (S6) Figure S1. Determination of the thermodynamic hydricity, eq. (S1), of the hydride donor (D-H) from thermodynamic cycles based on the processes involving the acidity of D-H, eq. (S2), the two-electron reduction of the conjugate hydride acceptor, eq. (S3), the acidity or heterolysis of H 2, eq. (S4), and the reduction of H +, eq. (S5). 5

6 Orb 154 HOMO 3 Orb 155 HOMO 2 Orb 156 HOMO 1 Orb 157 HOMO 6

7 Orb 158 LUMO Orb 159 LUMO+1 Orb 160 LUMO+2 Figure S2. TD-B3LYP/LANL2DZ (SCRF-PCM in CH 3 CN) calculations of [Ru(bpy) 2 (pbnhh)] 2+ indicate multiple d π* pbn and d π* bpy transitions in the visible region of the spectrum. The HOMO 3, HOMO 2, and HOMO 1 are mostly ruthenium d orbitals, while the LUMO and LUMO+1 are π* orbitals delocalized over the two bpy ligands. Most of the transitions are thus between Ru d and the π* bpy orbitals. The strong absorption at 431nm is mostly HOMO 1 LUMO+2. The HOMO LUMO+2 excitations (highlighted in green) correspond to π pbn π* pbn and make only a small contribution to the overall transition. Experimentally, it has been determined that such π π* transitions are difficult to quench because they fluoresce too rapidly. Structures that lack bpy ligands are poor candidates for MLCT transitions. Thus it appears that [Ru II (bpy) 2 pbnhh] 2+ is a candidate for visible-light excitation and reductive quenching. 7

8 Figure S3. The singly-occupied molecular orbital (SOMO) of [Ru(bpy) 2 (pbnhh)] + showing delocalization of the electron from the third reduction to be delocalized over the two bpy ligands. 8

9 H N H N N 0.00 N N H H H N [Ru II (bpy) 2 pbnhh. ] +1 [Ru II (bpy) 2 pbnh. ] CpRe I NO(CO) 2 + CpRe I NO(CHO)(CO) Figure S4. Mulliken atomic spin densities, [Ru II (bpy) 2 pbnhh ] + [Ru II (bpy) 2 pbnh ] +2, in acetonitrile. + + Figure S5. Calculated structures of the reactants (left), transition state (center), and products (right) of the reaction [Ru(bpy) 2 (pbnhh)] + + [CpRe(NO)(CO) 3 ] + [Ru(bpy) 2 (pbnh )] 2+ + [CpRe(NO)(CO) 2 (CHO)] 0. The transferring hydride ion is highlighted in pink. The G* for the reaction is predicted to be 6.7 kcal/mol from the G* H,lfit values in Table 1. The calculated H is 0.6 kcal/mol, and the calculated G is 12.6 kcal/mol. The [Ru(bpy) 2 (pbnhh)] + reactant has 3 translational, 3 rotational and 267 vibrational degrees of freedom, and the [CpRe(NO)(CO) 3 ] + reactant has 3 translational, 3 rotational and 45 vibrational degrees of freedom for a total of 6 translational, 6 rotational and 216 vibrational reactant degrees of freedom, and a grand total of 273 reactant degrees of freedom. The transition state (center) has 3 translational, 3 rotational and 267 vibrational degrees of freedom (one and only one of which has an imaginary frequency and corresponds to translation along the reaction coordinate), also for a grand total of 273 degrees of freedom. The loss of 3 translational and 3 rotational contributions to the entropy in the reactants when they are transformed into the transition state is not compensated by the entropy gain from the 5 additional vibrational degrees of freedom of the, so there is a large (13.2 kcal/mol) entropic contribution to the activation free energy. 9

10 Table S1. Calculated standard free energies (kcal/mol) associated with the disproportionation reaction of [Ru(bpy) 2 pbnh ] 2+ and [Ru(bpy) 2 (iso-pbnh )] 2+ in CH 3 CN solution. Species or Reaction G* relative to Ru(pbn) Species or Reaction G* relative to Ru(iso-pbn) [Ru(bpy) 2 (pbn)] [Ru(bpy) 2 (iso-pbn)] [Ru(bpy) 2 (pbnh )] [Ru(bpy) 2 (iso-pbnh )] [Ru(bpy) 2 (pbnhh)] [Ru(bpy) 2 (isopbnhh)] Disproportionation G* = 7.6 Disproportionation G* = 5.2 Table S2. Calculated enthalpies and free energies (kcal/mol) for four intermolecular hydride transfer reactions. Hydricity Half-Reactions Energy change in CH 3 CN CpRe I (NO)(CO) 2 CpRe I (NO)(CHO)(CO) Η G Η G Ru(bpy) 2 (pbnhh) + Ru(bpy) 2 (pbnh ) Ru(bpy) 2 (pbnhh) 2+ Ru(bpy) 2 (pbnh + ) Cp*Re I (NO)(CO) 2 Cp*Re I (NO)(CHO)(CO) Η G H G Ru(bpy) 2 (pbnhh) + Ru(bpy) 2 (pbnh ) Ru(bpy) 2 (pbnhh) 2+ Ru(bpy) 2 (pbnh + )

11 Table S3. DFT calculated geometrical parameters for intermolecular reactions at the B3LYP/LANL2DZ level of theory. Property [Ru(bpy) 2 (pbnhh)] 2+ [Ru(bpy) 2 (pbnhh)] + [Ru(bpy) 2 (iso-pbnhh)] 2+ [Ru(bpy) 2 (iso-pbnhh)] + React. Cp Cp* React. Cp Cp* React. Cp React. Cp Cp* Ru-N, (pbn) Å Ru-N, (pbn) Å Re-CO, Å C-O, Å C-Hydride, Å Hydride-CO, Å ν CO, Cp, cm ν CO, Cp*, cm

12 SI References 1. Frisch MJ, et al. (2004) Gaussian 03, revision B.04 (Gaussian, Inc., Wallingford, CT). 2. Becke AD (1988) Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 38, Lee CT, Yang WT, & Parr RG (1988) Development of the Colle-Salvetti Correlation- Energy Formula into a Functional of the Electron Density Phys. Rev. B 37, Becke AD (1993) Density-Functional Thermochemistry. 3. The Role of Exact Exchange J. Chem. Phys. 98, Andrae D, Haeussermann U, Dolg M, & Stoll H (1990) Preuss. Theor. Chim. Acta 77, Martin JML & Sundermann A (2001) Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe J. Chem. Phys. 114, Hay PJ & Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals J. Chem. Phys. 82, Hay PJ & Wadt WR (1985) Ab Initio Effective Core Potentials for Molecular Calculations - Potnetials for the Transition-Metal Atoms Sc to Hg J. Chem. Phys. 82, Wadt WR & Hay PJ (1985) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi J. Chem. Phys. 82, Ditchfield R, Hehre WJ, & Pople JA (1971) Self-Consistent Molecular-Orbital Methods. 9. Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules J. Chem. Phys. 54, Hehre WJ, Ditchfield R, & Pople JA (1972) Self-Consistent Molecular-Orbital Methods. 12. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular-Orbital Studies of Organic Molecules J. Chem. Phys. 56, Hariharan PC & Pople JA (1973) The influence of polarization functions on molecular orbital hydrogenation energies Theoret. Chim. Acta 28, Hariharan PC & Pople JA (1974) Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory Mol. Phys. 27, Gordon MS (1980) The isomers of silacyclopropane Chem. Phys. Lett. 76, Francl MM, et al. (1982) Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements J. Chem. Phys. 77, Binning Jr. RC & Curtiss LA (1990) Compact contracted basis sets for third-row atoms: Ga Kr J. Comp. Chem. 11, Blaudeau J-P, McGrath MP, Curtiss LA, & Radom L (1997) Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca J. Chem. Phys. 107, Rassolov VA, Pople JA, Ratner MA, & Windus TL (1998) 6-31G* basis set for atoms K through Zn J. Chem. Phys. 109, Rassolov VA, Ratner MA, Pople JA, Redfern PC, & Curtiss LA (2001) 6-31G* basis set for third-row atoms J. Comp. Chem. 22, Dunning THJ & Hay PJ (1976) Modern Theoretical Chemistry (Plenum, New York). 12

13 21. Klamt A & Schüürmann G (1993) COSMO - A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradient J. Chem. Soc., Perkin Trans. 2, Barone V & Cossi M (1998) Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model J. Phys. Chem. A 102, Cossi M, Rega N, Scalmani G, & Barone V (2003) Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model J. Comput. Chem. 24, Polyansky DE, Cabelli D, Muckerman JT, Fukushima T, Tanaka K, & Fujita E (2008) Mechanism of Hydride Donor Generation Using a Ru(II) Complex Containing an NAD + Model Ligand: Pulse and Steady-State Radiolysis Studies Inorg. Chem. 47,

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