Publication details

Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes


SOJKA Martin NEČAS Marek TOUŠEK Jaromír

Year of publication 2019
Type Article in Periodical
Magazine / Source Journal of Molecular Modeling
MU Faculty or unit

Central European Institute of Technology

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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