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

J. Carvalho, D. Paschoal, C. Fonseca Guerra, H. F. Dos Santos*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

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 languageEnglish
Article number137279
Pages (from-to)1-7
Number of pages7
JournalChemical Physics Letters
Volume745
Early online date25 Feb 2020
DOIs
Publication statusPublished - 16 Apr 2020

Keywords

  • J(Pt-N) coupling constants
  • DFT
  • NMR
  • NMR-DKH
  • Pt(II) complexes
  • Pt-195 nucleus

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