Publication details
Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes
| Authors | |
|---|---|
| Year of publication | 2019 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Molecular Modeling |
| MU Faculty or unit | |
| Citation | |
| web | http://dx.doi.org/10.1007/s00894-019-4222-1 |
| Doi | http://dx.doi.org/10.1007/s00894-019-4222-1 |
| Keywords | Pt complexes; P-31 NMR; DFT calculations; Spin-orbit interactions |
| Description | This work aims to find the most suitable method that is practically applicable for the calculation of P-31 NMR chemical shifts of Pt(II) complexes. The influence of various all-electron and ECP basis sets, DFT functionals, and solvent effects on the optimized geometry was tested. A variety of combinations of DFT functionals BP86, B3LYP, PBE0, TPSSh, CAM-B3LYP, and omega B97XD with all-electron basis sets 6-31G, 6-31G(d), 6-31G(d,p), 6-311G(d,p), and TZVP and ECP basis sets SDD, LanL2DZ, and CEP-31G were used. Chemical shielding constants were then calculated using BP86, PBE0, and B3LYP functionals in combination with the TZ2P basis. The magnitude of spin-orbit interactions was also evaluated. |
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