platinum and iridium complexes
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1 SUPPORTING INFORMATION A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes Jan Vícha, Michael Patzschke, Radek Marek
2 Figure S1: The 15 N NMR chemical shift (CS) and spin-orbit (SO) contribution to the chemical shift for IrBAP calculated as a function of Ir S distance using flexible and rigid geometries.
3 Figure S2: Visualization of the spin density induced by the FC perturbation on N9 atom for IrBAP with Ir-S bond length 2.13Å re-optimized using PBE0/TZVPP/COSMO. Figure S3: Visualization of the spin density induced by the FC perturbation on N9 atom for IrBAP with Ir-S bond length 2.38Å re-optimized using PBE0/TZVPP/COSMO.
4 Figure S4: The 15 N NMR chemical shift of the N9 atom of PtKIN calculated using the BHandHLYP and PBE0 functionals (TZP/COSMO) with various amounts of exact-exchange admixture. The PBE0 geometry, optimized with the COSMO solvent model, was used.
5 Table S1: Experimental NMR chemical shifts for PtKIN and IrBAP at 303K; different ph. PtKIN IrBAP Atom DMF 0.1M HCl Atom DMSO 0.1M HCl H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C N N N N N N N N N N
6 Table S2a: Geometrical parameters and RMSDs for PtBAP cluster. Experimental BLYP B3LYP BHLYP BP86 TPSS PBE PBE0 Bond (Å) (Å) (Å) (Å) (Å) (Å) (Å) (Å) N1 C N1 C N3 C N3 C C4 C C5 C N7 C N7 C N9 C N9 C N10 C Pt1 N Pt1 Cl Pt1 Cl Pt1 Cl Pt1 Cl Pt1 Cl RMSD
7 Table S2b: Geometrical parameters and RMSDs for PtBAP cluster. BHLYP-D3 PBE-D2 PBE-D3 PBE0-D3 PBE0-TZVPP PBE0-D3 TZVPP BHLYP TZVPP Bond (Å) (Å) (Å) (Å) (Å) (Å) (Å) N1 C N1 C N3 C N3 C C4 C C5 C N7 C N7 C N9 C N9 C N10 C Pt1 N Pt1 Cl Pt1 Cl Pt1 Cl Pt1 Cl Pt1 Cl RMSD
8 Table S3a: Geometrical parameters and RMSDs for IrADEC3 cluster. Experimental BLYP B3LYP BHLYP BP86 TPSS PBE PBE0 Bond (Å) (Å) (Å) (Å) (Å) (Å) (Å) (Å) N1 C N1 C N3 C N3 C C4 C C5 C N7 C N7 C N9 C N9 C N10 C Ir1 N Ir1 S Ir1 Cl Ir1 Cl Ir1 Cl Ir1 Cl RMSD
9 Table S3b: Geometrical parameters and RMSDs for IrADEC3 cluster. BHLYP-D3 PBE-D2 PBE-D3 PBE0-D3 PBE0-TZVPP PBE0-D3 TZVPP BHLYP TZVPP Bond (Å) (Å) (Å) (Å) (Å) (Å) (Å) N1 C N1 C N3 C N3 C C4 C C5 C N7 C N7 C N9 C N9 C N10 C Pt1 N Pt1 Cl Pt1 Cl Pt1 Cl Pt1 Cl Pt1 Cl RMSD
10 Table S4a: Geometrical parameters for PtKIN optimized using PBE0/def2-SV(P)-QZVPP in vacuo. Bond SV(P) SVP TZVP TZVPP QZVP QZVPP N1 C N1 C N3 C N3 C C4 C C5 C N7 C N7 C N9 C N9 C N10 C Pt1 N Pt1 Cl Pt1 Cl Pt1 Cl Pt1 Cl Pt1 Cl RMSD
11 Table S4b: Geometrical parameters for IrBAP optimized using PBE0/def2-SV(P)-QZVPP in vacuo. Bond SV(P) SVP TZVP TZVPP QZVP QZVPP N1 C N1 C N3 C N3 C C4 C C5 C N7 C N7 C N9 C N9 C N10 C Ir1 N Ir1 S Ir1 Cl Ir1 Cl Ir1 Cl Ir1 Cl RMSD
12 Table S5a: NMR shielding parameters for PtKIN calculated using ADF with PBE0/TZP. 13 C BLYP PBE0 PBE0_D3 PBE0 TZVPP PBE0 TZVPP D3 X-ray N Table S5b: NMR shielding parameters for PtKIN calculated using ADF with PBE0/TZP. 13 C BLYP PBE0 PBE0_D3 PBE0 TZVPP PBE0 TZVPP D3 X-ray N
13 Table S6: Calculated NMR chemical shifts (PBE0/TZP/COSMO) for PBE0/def2-TZVPP/COSMO optimized geometries. IrBAP PtKIN Atom Experimental Calculated Atom Experimental Calculated H H H H H H H H H H H H H H H RMSD 1.4 RMSD 1.2 C C C C C C C C C C C C C C C C C C C C C RMSD 2.9 RMSD 3.7 N N N N N N N N N N RMSD 7.0 RMSD 7.7
14 Table S7: Interatomic distances for BHLYP, PBE0, and MP2 optimized structures of PtKIN and IrBAP. PtKIN IrBAP Bond PBE0 BHLYP MP2 Bond PBE0 BHLYP MP2 N1 C2 1,301 1,295 1,313 N1 C2 1,304 1,295 1,316 N1 C6 1,351 1,345 1,358 N1 C6 1,351 1,346 1,359 N3 C2 1,339 1,332 1,341 N3 C2 1,336 1,330 1,341 N3 C4 1,348 1,345 1,356 N3 C4 1,349 1,346 1,357 C4 C5 1,377 1,366 1,383 C4 C5 1,379 1,367 1,385 C5 C6 1,414 1,408 1,420 C5 C6 1,413 1,407 1,420 N7 C8 1,328 1,318 1,340 N7 C8 1,333 1,323 1,345 N7 C5 1,371 1,370 1,372 N7 C5 1,371 1,370 1,371 N9 C8 1,329 1,322 1,336 N9 C8 1,327 1,320 1,336 N9 C4 1,355 1,353 1,364 N9 C4 1,353 1,349 1,363 N10 C6 1,319 1,311 1,320 N10 C6 1,321 1,313 1,323 Pt1 N9 2,056 2,071 2,045 Ir1 N9 2,095 2,106 2,088 Pt1 Cl5 2,291 2,299 2,279 Ir1 S1 2,244 2,294 2,208 Pt1 Cl2 2,321 2,330 2,311 Ir1 Cl2 2,358 2,377 2,338 Pt1 Cl1 2,319 2,330 2,308 Ir1 Cl1 2,361 2,381 2,340 Pt1 Cl3 2,331 2,340 2,319 Ir1 Cl3 2,367 2,386 2,353 Pt1 Cl4 2,335 2,340 2,324 Ir1 Cl4 2,365 2,381 2,339 RMSD vs. PBE0-0,009 0,008-0,016 0,015
15 Cartesian coordinates PtBAP cluster PBE0/def2-TZVPP optimized geometry: Pt Cl Cl Cl Cl Cl N N H N N H N H C H C C C H C C H H C C H C H C H C H C H O N C H C H H H C H H H O N C
16 H C H H H C H H H Pt Cl Cl Cl Cl Cl N N H N N H N H C H C C C H C C H H C C H C H C H C H C H O N C H C H H H C H H
17 H O N C H C H H H C H H H Pt Cl Cl Cl Cl Cl N N H N N H N H C H C C C H C C H H C C H C H C H C H C H O N C H C H H
18 H C H H H O N C H C H H H C H H H Pt Cl Cl Cl Cl Cl N N H N N H N H C H C C C H C C H H C C H C H C H C H C H Pt Cl Cl
19 Cl Cl Cl N N H N N H N H C H C C C H C C H H C C H C H C H C H C H O N C H C H H H C H H H O N C H C H H H C H H
20 H O N C H C H H H C H H H O N C H C H H H C H H H Pt Cl Cl Cl Cl Cl N N H N N H N H C H C C C H C C H H C C H C H C
21 H C H C H IrC3P cluster PBE0/def2-TZVPP optimized geometry: C H C C C C H C H H C H H C H H H C H H H C H H H Cl Cl Cl Cl Ir N N H N H N H N O S C H C C C C H
22 C H H C H H C H H H C H H H C H H H Cl Cl Cl Cl Ir N N H N H N H N O S C H C C C C H C H H C H H C H H H C H H H C
23 H H H Cl Cl Cl Cl Ir N N H N H N H N O S C H C C C C H C H H C H H C H H H C H H H C H H H Cl Cl Cl Cl Ir N N H N H N H
24 N O S C H C C C C H C H H C H H C H H H C H H H C H H H Cl Cl Cl Cl Ir N N H N H N H N O S C H C C C C H C H H C H
25 H C H H H C H H H C H H H Cl Cl Cl Cl Ir N N H N H N H N O S C H C C C C H C H H C H H C H H H C H H H C H H H Cl Cl
26 Cl Cl Ir N N H N H N H N O S PtKIN PBE0/def2-TZVPP/COSMO optimized geometry: C O C C C C N C N C N C C N C N H H H H H H H H H H Pt Cl Cl Cl Cl Cl
27 PtKIN BHLYP/def2-TZVPP/COSMO optimized geometry: C O C C C C N C N C N C C N C N H H H H H H H H H H Pt Cl Cl Cl Cl Cl PtKIN MP2/def2-TZVPP/COSMO optimized geometry: C O C C C C N C N C N C C N C N
28 H H H H H H H H H H Pt Cl Cl Cl Cl Cl IrBAP PBE0/def2-TZVPP/COSMO optimized geometry: C C C C C C C N C C C N C N N C N Ir S Cl Cl Cl Cl H H H H H H H H H H H O
29 C C H H H H H H H IrBAP BHLYP/def2-TZVPP/COSMO optimized geometry: C C C C C C C N C C C N C N N C N Ir S Cl Cl Cl Cl H H H H H H H H H H H O C C H H H H H
30 H H IrBAP MP2 /def2-tzvpp/cosmo optimized geometry: C C C C C C C N C C C N C N N C N Ir S Cl Cl Cl Cl H H H H H H H H H H H O C C H H H H H H H
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