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1 Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Supplementary Information: Coordination and Insertion of Alkenes and Alkynes in Au III Complexes: Nature of the Intermediates from a Computational Perspective David Balcells, Odile Eisenstein,, Mats Tilset,*,, Ainara Nova.*, Department of Chemistry and Centre for Theoretical and Computational Chemistry (CTCC) Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway; Institut Charles Gerhardt, CNRS UMR 5253, Université de Montpellier, F Montpellier, France. mats.tilset@kjemi.uio.no and ainara.nova@kjemi.uio.no Table of Contents DFT Functional Benchmarking Complete energy profiles for Au 3 (ethylene) with = and Me Energy profiles for Au 3 (ethylene) in toluene and TFE NBO analysis with acetylene Optimized coordinates and energies S2 S3 S3 S4 S5 S1
2 DFT Functional Benchmarking The geometry of the Zeise s salt anion, [Pt 3 (ethylene)] -, was fully optimized using Gaussian09 1 at the DFT(PBE0) 2 (already used by us in a previous study 3 ), DFT(PBE0-GD3) 4 and B2PLYPD 5 levels (see Table S1). The optimized distances and their root-mean square deviations from the -ray structure are given in Table S3. Table S1. Optimized bond distances in [Pt 3 (ethylene)] - and their root-mean square deviations, in Å, from the -Ray structure for different DFT functionals. Exp PBE0 PBE0-D3 B2PLYPD Pt- cis Pt- cis Pt- trans PtC PtC C 1 -C RMSD Gaussian 09, Revision D.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,. 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, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, E. Langseth, M. L. Scheuermann, D. Balcells, W. Kaminsky, K. I. Goldberg, O. Eisenstein, R. H. Heyn, M. Tilset, Angew. Chem., Int. Ed. 2013, 52, S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys., 2010, 132, T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys., 2007, 9, S2
3 Complete energy profiles for Au 3 (ethylene) with = and Me. The energy profile for the rotation of ethylene in Au 3 (ethylene) with = and Me, its insertion into the Au- bond and the cis-trans isomerization of Au-D-en- show that the insertion process has the highest energy barrier. Me Au Au-A-en- Au Au-TS(AB)-en- [8.8] [2.8] Au Au-B-en- Au Au-C-en- [23.5] [16.3] 8.8 Au Au-D-en- Au Au-TS(DE)-en- [14.2] Au Au-E-en- Figure S1. Free Gibbs energy profiles, in kcal mol -1, for the rotation and insertion into the Au- bond of ethylene in Au 3 L ( = (red) and Me (green)). The cis-trans isomerization profile is also given for =. Square bracketed energies are for TS. Energy profiles for Au 3 (ethylene) in toluene and TFE Solvent effects in the energy profile for the rotation and insertion of ethylene into the Au- bond of Au 3 (ethylene) were evaluated (Figure S2). This was done by performing SCRF(SMD) single point calculations in toluene ( =2.7) and TFE ( =26.7) on the gas-phase optimized geometries. The Gibbs free energies in solvent were obtained by adding the thermochemistry parameters (zero-point, thermal and entropy energies at the PBE0+GD3 level) calculated in gas phase for the standard conditions (T = 298 K and p = 1 atm) to the potential energies calculated in solvent. The main energy difference found upon comparing the gas-phase results with those in solvent are within a range of 1-2 kcal/mol for each stationary point. The barriers and reaction energies become lower and more exoergic, respectively, by increasing the polarity of the solvent thus favoring the overall process. S3
4 Au Au-A-en- 0.0 Au-B-en- Gas Toluene ( =2.4) TFE ( =26.7) Au Au Au-C-en- [13.5] [12.3] [10.9] Au-D-en Au Au Au-E-en Figure S2. Free Gibbs energy profiles, in kcal mol -1, for the rotation and insertion of ethylene into the Au- bond of Au 3 L in gas phase (black), toluene (blue) and TFE (red). Transition state energies are given within brackets. NBO analysis with acetylene The relative stabilities of the in- and out-of-plane coordination isomers of acetylene to M 3 (M = Pt and Au; =, Me and H) are supported by the gold-acetylene donor-acceptor stabilization energies and the -acetylene steric exchange energies shown in Figures S2a and S2b, respectively. S4
5 Pt- (a) Stabilization Energies A C C B 200 Pt Au- Au-Me Au-H Au- Au-Me Au-H Pt- (b) Steric Exchange Energies Pt- A Au- Au- B Au-Me 10 8 Au-Me Au-H 6 4 Au-H 2 0 Figure S3. (a) Stabilization energies for CC * M-t donation (blue bars), M(d) CC back donation (red bars) and (p/sp/s) CC back donation (green bars). (b) Steric exchange energies between ethylene and c fragments (orange bars) in Au-A-yn- and Au- B-yn- for =, Me and H, and in Pt-A-yn- and Pt-B-yn-. Energies are given in kcal mol -1. Optimized coordinates and energies M 3 (ethylene) Au-A-en- G CCSD(T) : Au S5
6 C C H H H H Au-A-en-Me G CCSD(T) : Au C C C C C H H H H H H H H H H H H H Au-A-en-H G CCSD(T) : Au C C H H H H H H H Au-TS(AB)-en- G CCSD(T) : Au C H S6
7 C H H H Au-TS(AB)-en-Me G CCSD(T) : Au C H C H H H C H H H C H H H C H H H Au-B-en- G CCSD(T) : Au C C H H H H Au-B-en-Me G CCSD(T) : Au C C C C S7
8 C H H H H H H H H H H H H H Au-B-en-H G CCSD(T) : Au C C H H H H H H H Au-C-en- G CCSD(T) : Au C C H H H H Au-C-en-Me G CCSD(T) : C C H H Au H H S8
9 C H H H C H H H C H H H Au-C-en-H G CCSD(T) : Au C C H H H H H H H Au-D-en- G CCSD(T) : Au C C H H H H Au-D-en-H G CCSD(T) : C C H H Au H H H H S9
10 H Au-E-en- G CCSD(T) : C C H H Au H H Au-E-en-Me G CCSD(T) : C C H H Au H H C H H C H H H C H H H H Au-E-en-H G CCSD(T) : Au C C H H H H H H H S10
11 Au-TSre-en- G CCSD(T) : C C H H Au H H Au-TSre-en-Me G CCSD(T) : C C H Au H H C H H H C H H H C H H H H Au(I)-en 2 G CCSD(T) : C C H H Au H H Au(I)-en-Me 2 G CCSD(T) : S11
12 C C H Au H H C H H H C H H H C H H H H Pt-A-en- G CCSD(T) : Pt C C H H H H Pt-B-en- G CCSD(T) : Pt C C H H H H Pt-C-en- G CCSD(T) : Pt C S12
13 C H H H H Pt-D-en- G CCSD(T) : Pt C C H H H H Pt-E-en- G CCSD(T) : Pt C C H H H H M 3 (acetylene) Au-A-yn- G CCSD(T) : Au C C H H S13
14 Au-A-yn-Me G CCSD(T) : Au C C C C C H H H H H H H H H H H Au-A-yn-H G CCSD(T) : Au C C H H H H H Au-B-yn- G CCSD(T) : Au C C H H Au-B-yn-Me G CCSD(T) : S14
15 Au C C C C C H H H H H H H H H H H Au-B-yn-H G CCSD(T) : Au C C H H H H H Au-C-yn- G CCSD(T) : Au C C H H Au-C-yn-Me G CCSD(T) : C C S15
16 H H Au C H H H C H H H C H H H Au-C-yn-H G CCSD(T) : Au C C H H H H H Au-D-yn- G CCSD(T) : C C H H Au Au-D-yn-Me G CCSD(T) : C C H H S16
17 Au C H H H C H H H C H H H Au-E-yn- G CCSD(T) : Au C C H H Au-E-yn-Me G CCSD(T) : C C H H Au C H H H C H H H C H H H S17
18 Au(I)-yn-H 2 G CCSD(T) : Au C C H H H H H Au-TSre-yn- G CCSD(T) : Au C C H H Au-TSre-yn-Me G CCSD(T) : -332, C C H H Au C H H H C H H H C H H H Au(I)-yn 2 S18
19 G CCSD(T) : Au C C H H Au(I)-ynMe 2 G CCSD(T) : C C H H Au C H H H C H H H C H H H Pt-A-yn- G CCSD(T) : Pt C C H H Pt-B-yn- G CCSD(T) : Pt S19
20 C C H H Pt-C-yn- G CCSD(T) : Pt C C H H Pt-D-yn- G CCSD(T) : Pt C C H H Pt-E-yn- G CCSD(T) : Pt C C H H [M 2 (ethylene) 2] + Au-F -en-me G CCSD(T) : S20
21 Au C H H H C H H H C H C H C H C H H H H H Au-G-en-Me G CCSD(T) : Au C H H H C H H H C H C H C H C H H H H S21
22 H Au-I -en-me G CCSD(T) : Au C H H H C H H H C H C H C H C H H H H H Au-J-en-Me G CCSD(T) : Au C H H H C H H H C H C H C H C S22
23 H H H H H Au-K-en-Me G CCSD(T) : Au C H H H C H H H C H C H C H C H H H H H Au-F-en- Au C H C H C H C H H H H H S23
24 Au(I)-en-H 2 Au C H C H C H C H H H H H H H Pt-F-en- Pt C H C H C H C H H H H H Pt-F-en-Me Pt C H H H C S24
25 H H H C H C H C H C H H H H H Pt-G-en-H Pt C H C H C H C H H H H H H H Au-F-yn- Au C C C H C H H H S25
26 Au-F -yn-me Au C H H H C H H H C C C C H H H H Au-I -yn-h Au C C C C H H H H H H Pt-F-ac- Pt C H C H C H C H S26
27 Pt-F -ac-me Pt C H H H C H H H C H C H C H C H Pt-I -ac-h Pt C C C C H H H H H H S27
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