{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["27(9)"],"submitter":["Kondrashova SA"],"pubmed_abstract":["In this study, comparative analysis of calculated (GIAO method, DFT level) and experimental <sup>31</sup>P NMR shifts for a wide range of model palladium complexes showed that, on the whole, the theory reproduces the experimental data well. The exceptions are the complexes with the P=O phosphorus, for which there is a systematic underestimation of shielding, the value of which depends on the flexibility of the basis sets, especially at the geometry optimization stage. The use of triple-ζ quality basis sets and additional polarization functions at this stage reduces the underestimation of shielding for such phosphorus atoms. To summarize, in practice, for the rapid assessment of <sup>31</sup>P NMR shifts, with the exception of the P=O type, a simple PBE0/{6-311G(2d,2p); Pd(SDD)}//PBE0/{6-31+G(d); Pd(SDD)} approximation is quite acceptable (<i>RMSE</i> = 8.9 ppm). Optimal, from the point of view of \"price-quality\" ratio, is the PBE0/{6-311G(2d,2p); Pd(SDD)}//PBE0/{6-311+G(2d); Pd(SDD)} (<i>RMSE</i> = 8.0 ppm) and the PBE0/{def2-TZVP; Pd(SDD)}//PBE0/{6-311+G(2d); Pd(SDD)} (<i>RMSE</i> = 6.9 ppm) approaches. In all cases, a linear scaling procedure is necessary to minimize systematic errors."],"journal":["Molecules (Basel, Switzerland)"],"pagination":["2668"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9105066"],"repository":["biostudies-literature"],"pubmed_title":["DFT Calculations of <sup>31</sup>P NMR Chemical Shifts in Palladium Complexes."],"pmcid":["PMC9105066"],"pubmed_authors":["Kondrashova SA","Polyancev FM","Latypov SK"],"additional_accession":[]},"is_claimable":false,"name":"DFT Calculations of <sup>31</sup>P NMR Chemical Shifts in Palladium Complexes.","description":"In this study, comparative analysis of calculated (GIAO method, DFT level) and experimental <sup>31</sup>P NMR shifts for a wide range of model palladium complexes showed that, on the whole, the theory reproduces the experimental data well. The exceptions are the complexes with the P=O phosphorus, for which there is a systematic underestimation of shielding, the value of which depends on the flexibility of the basis sets, especially at the geometry optimization stage. The use of triple-ζ quality basis sets and additional polarization functions at this stage reduces the underestimation of shielding for such phosphorus atoms. To summarize, in practice, for the rapid assessment of <sup>31</sup>P NMR shifts, with the exception of the P=O type, a simple PBE0/{6-311G(2d,2p); Pd(SDD)}//PBE0/{6-31+G(d); Pd(SDD)} approximation is quite acceptable (<i>RMSE</i> = 8.9 ppm). Optimal, from the point of view of \"price-quality\" ratio, is the PBE0/{6-311G(2d,2p); Pd(SDD)}//PBE0/{6-311+G(2d); Pd(SDD)} (<i>RMSE</i> = 8.0 ppm) and the PBE0/{def2-TZVP; Pd(SDD)}//PBE0/{6-311+G(2d); Pd(SDD)} (<i>RMSE</i> = 6.9 ppm) approaches. In all cases, a linear scaling procedure is necessary to minimize systematic errors.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Apr","modification":"2024-11-20T18:44:44.874Z","creation":"2024-11-20T18:44:44.874Z"},"accession":"S-EPMC9105066","cross_references":{"pubmed":["35566018"],"doi":["10.3390/molecules27092668"]}}