Supporting Information. DFT Study of Pd(0)-Promoted Intermolecular C H Amination with. O-Benzoyl Hydroxylamines. List of Contents
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1 Supporting Information DFT Study of Pd(0)-Promoted Intermolecular C H Amination with O-Benzoyl Hydroxylamines Yunfei Zhou and Xiaoguang Bao* College of Chemistry, Chemical Engineering and Materials Science, Soochow University, 199 Ren-Ai Road, Suzhou Industrial Park, Suzhou, Jiangsu , China. xgbao@suda.edu.cn List of Contents Computational Methods References Scheme S Cartesian Coordinates and Energies
2 Computational Methods All structures were optimized with the ωb97xd 1 density functional theory method combined with the 6-31G(d) 2 basis set for C, H, O, N, F atoms and LANL2DZ 3 basis set for Pd and Cs atoms. Vibrational analyses were performed on all optimized geometries, to ensure that the optimized structures corresponded to local minima. And further single-point energies were obtained with the G(d, p) for C, H, O, N, F atoms and LANL2TZ(f) basis set for Pd and LANL2DZ for Cs. Solvent effect was also considered using SMD 4 model with dichloroethane as the solvent for the single-point energy calculation at larger basis set. The solution-phase Gibbs free energy was determined by adding the solvation single-point energy and the gas-phase thermal correction to the Gibbs free energy obtained from vibrational frequency calculation. Unless otherwise specified, the solution-phase Gibbs free energy was used in the discussion. The Gaussian 09 suite of programs 5 was used throughout. References 1. Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta. 1973, 28, Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, Gaussian 09, Revision C.01, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.; Gaussian, Inc., Wallingford CT,
3 Scheme S1. The energy profile for the formation of the key Pd(IV) intermediate with INT4 intermediate. 3
4 Cartesian Coordinates and Energies Pd(dba)
5 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= a (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= ωb97xd / G (d, p)/smd//ωb97xd /6-31G(d) energy=
6 (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= ωb97xd / G (d, p) /SMD//ωB97XD /6-31G(d) energy= dba
7 (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= ωb97xd / G (d, p) /SMD//ωB97XD /6-31G(d) energy= CsF (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= HF (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= ωb97xd / G (d, p) /SMD//ωB97XD /6-31G(d) energy= [PhCON-Ar] Cs
8 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT
9 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= TS
10 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT
11 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT
12 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= TS
13 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT
14 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT
15 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= TS
16 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT
17 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= TS4 17
18 (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=
19 ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy=
20 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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT
21 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= Morpholine (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= ωb97xd / G (d, p) /SMD//ωB97XD /6-31G(d) energy= TS
22 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy=
23 INT
24 (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= ωb97xd / G (d, p)- LANL2TZ(f)/SMD//ωB97XD /6-31G(d)-LANL2DZ energy= INT8a
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