DATASET Antimicrobial Activity of Anionic Bis(N-Heterocyclic Carbene) Silver Complexes

The following supporting information can be downloaded at: https://www.mdpi.com/article/10.3390/molecules29194608/s1, Figure S1. IR spectra of compounds 1f,g and complexes 2f,g. Figure S2. 1H NMR and 13C{1H] NMR spectra of compounds 1f–g. Figure S3. Optimized structures of compounds 1f–g and ligands NHCβ−Me and NHCGlyGly. Figure S4. Optimized structures of complexes: (a) [Ag(NHCβ−Me)2]3−; (b) [Ag(NHCGlyGly)2]3−; and (c) Na3[Ag(NHCβ−Me)2], 2g. Two views of each complex are shown. Figure S5. Comparison of the calculated and experimental 1H and 13C NMR spectra for 2f. Figure S6. Comparison of the calculated and experimental 1H and 13C NMR spectra for 2g. Table S1. Comparison of experimental selected structural parameters of complexes 2c and 2g with the calculated parameters for the anions [Ag(NHCR)2]3− of these complexes. Table S2. Selected structural data of 1f, 2c and 2g. Bond distances (Å) and angles (°). Table S3. Specific rotations [α]D for complexes 2. Figure S7. Crystal packing views of complex 1f. Figure S8. Crystal packing views of complex 2c. Figure S9. Crystal packing views of complex 2g viewed along b axis. Table S4. Optimized structures of complexes [Ni(CO)3(NHCR)]2− and their calculated properties. Figure S10. Correlation between calculated TEP values (νCO) of the NHCR carbenes and the MO energy of the σ lone pair orbitals. Table S5. Percent buried volume, %Vbur, of NHCR ligands. Figure S11. Selected steric maps from optimized [Ag(NHCR)2]3− complexes viewed along the Ag-Ccarbene vector. Figure S12. 1H DOSY NMR spectra of 2b–c. Figure S13. Band selective constant time 1H-13C HMBC NMR spectra (resolution enhanced by NUS) of 2c. Figure S14. Correlation between calculated σ(109Ag) and experimental δ(109Ag) chemical shifts for selected NHC silver complexes. Table S6. Calculated σ(109Ag) and experimental δ(109Ag) data for selected NHC silver complexes. Table S7. Antimicrobial activities of complexes 2 evaluated by MIC and MBC (μg/mL). Figure S15. Qualitative hemolysis test of complex 2a and several control chemicals (AgNO3, H2O2, sodium dodecyl sulfate, SDS and NaOH) for comparison. Table S8. Crystal data and structure refinement for 1f. Table S9. Crystal data and structure refinement for 2c. Table S10. Crystal data and structure refinement for 2g. Table S11. Coordinates and optimized structures of NHC-silver complexes used for the correlation between calculated and experimental 109Ag NMR chemical shifts. Table S12. Coordinates of complexes [Ni(CO)3(NHCR)]2− used for the determination of the Tolman Electronic Parameter (TEP). Table S13. Coordinates of the optimized structures.