Abstract
We present a computational protocol for predicting the 1J(195Pt-15N) coupling constant in Pt(II) complexes. The procedure included a working set of 82 coupling constants for 57Pt(II) complexes. Furthermore, it was applied for a testing set of 16 coupling constants in 14Pt(II) complexes. The protocol was based on nonrelativistic calculations at PBEPBE/NMR-DKH level where the all-electron NMR-DKH basis set was previously proposed for calculation of 195Pt chemical shift (J. Comput. Chem. 37 (2016) 2360–2373). The MAD was 36 Hz corresponding to the MRD of 10.4%, considering all 98 coupling constants for 71Pt(II) complexes studied in the present work.
Original language | English |
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Article number | 137279 |
Pages (from-to) | 1-7 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 745 |
Early online date | 25 Feb 2020 |
DOIs | |
Publication status | Published - 16 Apr 2020 |
Keywords
- J(Pt-N) coupling constants
- DFT
- NMR
- NMR-DKH
- Pt(II) complexes
- Pt-195 nucleus