Supporting Information for: electron ligands: Complex formation, oxidation and
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1 Supporting Information for: The diverse reactions of PhI(OTf) 2 with common 2- electron ligands: Complex formation, oxidation and oxidative coupling Thomas P. Pell, Shannon A. Couchman, Sara Ibrahim, David J. D. Wilson, Brian J. Smith, Peter J. Barnard and Jason L. Dutton* Department of Chemistry, La Trobe Institute for Molecular Sciences, La Trobe University, Melbourne, Victoria, Australia, 3086 j.dutton@latrobe.edu.au S1
2 Table of Contents Cartesian coordinates and energies for optimized geometries... S3 Reaction energies... S14 S2
3 Cartesian coordinates and energies All calculations were performed at the ωb97xd/ g(d,p) level using the GAUSSIAN-09 program. Cartesian coordinates are in Ångstrom, and energies are in hartree. Thermal energies, enthalpies and Gibbs energies are at K and 1 atm. CO 3 F 3 S -, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = C 2 H 3 O -, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S3
4 C 5 H 8 N 2, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = C 6 H 5 N, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S4
5 C H 5 I, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S5
6 C 7 H 5 O 3 F 3 SI, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S6
7 C 8 H 5 O 6 F 6 S 2 I, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S7
8 C 8 H 8 O 2 I, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S8
9 C 8 H 11 O 2 I, E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S9
10 C 11 H 10 I 2+,E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S10
11 C 12 H 16 N 2+ 4,E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S11
12 C 16 H 15 N 2 I 2+,E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S12
13 C 16 H 22 N 4 I 2+,E(RwB97XD) = 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= G(benzene) = G(dichloromethane) = G(acetonitrile) = S13
14 Reaction energies And energies are in kj mol -1. Reaction enthalpies and Gibbs reaction energies are at K and 1 atm. E E H (benzene) (dichloromethane) 6.5 (acetonitrile) E E H (benzene) (dichloromethane) (acetonitrile) E E H (benzene) 96.5 (dichloromethane) (acetonitrile) S14
15 E E H (benzene) (dichloromethane) (acetonitrile) E E H (benzene) (dichloromethane) (acetonitrile) 90.8 E E H (benzene) (dichloromethane) (acetonitrile) S15
16 E E H (benzene) (dichloromethane) (acetonitrile) 76.3 E E H (benzene) (dichloromethane) 17.8 (acetonitrile) S16
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