Nonrelativistic protocol for calculating the 1J(195Pt-15N) coupling constant in Pt(II)-complexes using all-electron Gaussian basis-set

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.