Department of Chemistry, Faculty of Science, Masaryk University, Kotlarska 2, 61137, Brno, Czech Republic.
CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5, 62500, Brno, Czech Republic.
J Mol Model. 2019 Oct 28;25(11):329. doi: 10.1007/s00894-019-4222-1.
This work aims to find the most suitable method that is practically applicable for the calculation of P 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 ωB97XD 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.
这项工作旨在找到最适合用于计算 Pt(II) 配合物的 P NMR 化学位移的实际方法。测试了各种全电子和 ECP 基组、DFT 泛函和溶剂效应对优化几何结构的影响。采用了多种 DFT 泛函（BP86、B3LYP、PBE0、TPSSh、CAM-B3LYP 和 ωB97XD）与全电子基组（6-31G、6-31G(d)、6-31G(d,p)、6-311G(d,p) 和 TZVP）和 ECP 基组（SDD、LanL2DZ 和 CEP-31G）的组合，对优化几何结构进行了测试。然后使用 BP86、PBE0 和 B3LYP 泛函与 TZ2P 基组结合计算了屏蔽常数。还评估了自旋-轨道相互作用的大小。
