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@article{1641438, author = {Sojka, Martin and Nečas, Marek and Toušek, Jaromír}, article_location = {New York}, article_number = {11}, doi = {http://dx.doi.org/10.1007/s00894-019-4222-1}, keywords = {Pt complexes; P-31 NMR; DFT calculations; Spin-orbit interactions}, language = {eng}, issn = {1610-2940}, journal = {Journal of Molecular Modeling}, title = {Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes}, url = {http://dx.doi.org/10.1007/s00894-019-4222-1}, volume = {25}, year = {2019} }
TY - JOUR ID - 1641438 AU - Sojka, Martin - Nečas, Marek - Toušek, Jaromír PY - 2019 TI - Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes JF - Journal of Molecular Modeling VL - 25 IS - 11 SP - 1-8 EP - 1-8 PB - Springer SN - 16102940 KW - Pt complexes KW - P-31 NMR KW - DFT calculations KW - Spin-orbit interactions UR - http://dx.doi.org/10.1007/s00894-019-4222-1 L2 - http://dx.doi.org/10.1007/s00894-019-4222-1 N2 - 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. ER -
SOJKA, Martin, Marek NEČAS and Jaromír TOUŠEK. Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes. \textit{Journal of Molecular Modeling}. New York: Springer, 2019, vol.~25, No~11, p.~1-8. ISSN~1610-2940. Available from: https://dx.doi.org/10.1007/s00894-019-4222-1.
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