Dataset.

Supporting information for Steric and electronic effects in N-heterocyclic carbene gold(III) complexes: An experimental and computational study

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483
Digital.CSIC. Repositorio Institucional del CSIC
  • Rosero-Mafla, Miguel A.
  • Zapata-Rivera, Jhon
  • Gimeno, M. Concepción
  • Visbal, Renso
Supplementary Materials: Figure S1: Electronic spectrum of complex 1. Figure S2: Electronic spectrum of complex 2. Figure S3: Electronic spectrum of complex 3. Figure S4: 1H NMR spectrum of intermediate 1 in DMSO-d6. Figure S5: 1H NMR spectrum of complex 1 in DMSO-d6. Figure S6: 13C-{1H} (APT) NMR spectrum of complex 1 in DMSO-d6. Figure S7: ESI+-MS spectrum of complex 1. Figure S8: 1H NMR spectrum of intermediate 2 in acetone-d6. Figure S9: 1H NMR spectrum of complex 2 in acetone-d6. Figure S10: 13C-{1H} (APT) NMR spectrum of complex 2 in acetone-d6. Figure S11: ESI+-MS spectrum of complex 2. Figure S12: 1H NMR spectrum of intermediate 3 in acetone-d6. Figure S13: 1H NMR spectrum of complex 3 in acetone-d6. Figure S14: 13C-{1H} (APT) NMR spectrum of complex 3 in acetone-d6. Figure S15: ESI+-MS spectrum of complex 3. Figure S16: 1H NMR spectrum of intermediate 4 in chloroform-d. Figure S17: 1H NMR spectrum of complex 4 in chloroform-d. Figure S18: 13C-{1H} (APT) NMR spectrum of complex 4 in chloroform-d. Figure S19: ESI−-MS spectrum of complex 4. Figure S20: Solid structure of complex 1. Table S1: X-ray Crystallographic data for complex 1. Table S2: Selected bond lengths (Å) for complex 1. Table S3: Selected bond angles (°) for complex 1. Figure S21: Solid structure of complex 2. Table S4: X-ray Crystallographic data for complex 2. Table S5: Selected bond lengths (Å) for complex 2. Table S6: Selected bond angles (°) for complex 2. Figure S22: Solid structure of salt 4. Table S7: X-ray Crystallographic data for salt 4. Table S8: Selected bond lengths (Å) for salt 4. Table S6: Selected bond angles (°) for complex 2. Figure S23: Diagram for the 𝜎 interaction between 1-(9-acridine)-3-methylimidazol-2-ylidene and [AuCl3] species enabling the formation of complex 1. b) Lowest energy particle, or LUMO, of complex 1. Figure S24: Diagram for the 𝜎 interaction between 1-(9-acridine)-3-methylimidazolylidene and [AuCl(C6F5)2] species enabling the formation of complex 2. Figure S25: Diagram for the 𝜎 interaction between 1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene (SIPr) and [Au(C6F5)3] species enabling the formation of complex 4*. Figure S26: Diagram for the 𝜎 interaction between [C6F5]− fragment and [Au(C6F3)3] species enabling the formation of anion 4. Figure S27: Calculated absorption spectrum via transition electric dipole moments of complex 3. Figure S28: Molecular orbitals involved in the dominant electronic transitions that lead to the studied excited singlet states of complex 3. Table S7: Relative entalpies of intermediates and products (kcal·mol−1) of complexes 3, 4 and 4*. Table S8: Relative free energies of intermediates and products (kcal·mol−1) of complexes 3, 4 and 4*. Geometries., Peer reviewed
 
DOI: http://hdl.handle.net/10261/330483
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483

HANDLE: http://hdl.handle.net/10261/330483
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483
 
Ver en: http://hdl.handle.net/10261/330483
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483
Dataset. 2022

SUPPORTING INFORMATION FOR STERIC AND ELECTRONIC EFFECTS IN N-HETEROCYCLIC CARBENE GOLD(III) COMPLEXES: AN EXPERIMENTAL AND COMPUTATIONAL STUDY

Digital.CSIC. Repositorio Institucional del CSIC
  • Rosero-Mafla, Miguel A.
  • Zapata-Rivera, Jhon
  • Gimeno, M. Concepción
  • Visbal, Renso
Supplementary Materials: Figure S1: Electronic spectrum of complex 1. Figure S2: Electronic spectrum of complex 2. Figure S3: Electronic spectrum of complex 3. Figure S4: 1H NMR spectrum of intermediate 1 in DMSO-d6. Figure S5: 1H NMR spectrum of complex 1 in DMSO-d6. Figure S6: 13C-{1H} (APT) NMR spectrum of complex 1 in DMSO-d6. Figure S7: ESI+-MS spectrum of complex 1. Figure S8: 1H NMR spectrum of intermediate 2 in acetone-d6. Figure S9: 1H NMR spectrum of complex 2 in acetone-d6. Figure S10: 13C-{1H} (APT) NMR spectrum of complex 2 in acetone-d6. Figure S11: ESI+-MS spectrum of complex 2. Figure S12: 1H NMR spectrum of intermediate 3 in acetone-d6. Figure S13: 1H NMR spectrum of complex 3 in acetone-d6. Figure S14: 13C-{1H} (APT) NMR spectrum of complex 3 in acetone-d6. Figure S15: ESI+-MS spectrum of complex 3. Figure S16: 1H NMR spectrum of intermediate 4 in chloroform-d. Figure S17: 1H NMR spectrum of complex 4 in chloroform-d. Figure S18: 13C-{1H} (APT) NMR spectrum of complex 4 in chloroform-d. Figure S19: ESI−-MS spectrum of complex 4. Figure S20: Solid structure of complex 1. Table S1: X-ray Crystallographic data for complex 1. Table S2: Selected bond lengths (Å) for complex 1. Table S3: Selected bond angles (°) for complex 1. Figure S21: Solid structure of complex 2. Table S4: X-ray Crystallographic data for complex 2. Table S5: Selected bond lengths (Å) for complex 2. Table S6: Selected bond angles (°) for complex 2. Figure S22: Solid structure of salt 4. Table S7: X-ray Crystallographic data for salt 4. Table S8: Selected bond lengths (Å) for salt 4. Table S6: Selected bond angles (°) for complex 2. Figure S23: Diagram for the 𝜎 interaction between 1-(9-acridine)-3-methylimidazol-2-ylidene and [AuCl3] species enabling the formation of complex 1. b) Lowest energy particle, or LUMO, of complex 1. Figure S24: Diagram for the 𝜎 interaction between 1-(9-acridine)-3-methylimidazolylidene and [AuCl(C6F5)2] species enabling the formation of complex 2. Figure S25: Diagram for the 𝜎 interaction between 1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene (SIPr) and [Au(C6F5)3] species enabling the formation of complex 4*. Figure S26: Diagram for the 𝜎 interaction between [C6F5]− fragment and [Au(C6F3)3] species enabling the formation of anion 4. Figure S27: Calculated absorption spectrum via transition electric dipole moments of complex 3. Figure S28: Molecular orbitals involved in the dominant electronic transitions that lead to the studied excited singlet states of complex 3. Table S7: Relative entalpies of intermediates and products (kcal·mol−1) of complexes 3, 4 and 4*. Table S8: Relative free energies of intermediates and products (kcal·mol−1) of complexes 3, 4 and 4*. Geometries., Peer reviewed




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