The performance of commonly used correlation and exchange-correlation functionals has been studied for highly charged atomic ions. Calculated energies have been compared with exact nonrelativistic energies of atomic species with 2–18 electrons for nuclei from $Z=2\mathrm{}$ (He) to $Z=26\mathrm{}$ (Ni). It is found that all density functionals considered here reveal problems in the description of correlation effects as a function of nuclear charge Z.

The platinum(II) complexes of general formula [PtCl₂(dstp)(S-donor)] were dstp 5,7-dimethyl-1,2,4-triazolo[1,5-a]-pyrimidine (dmtp), 5,7-ditertbutyl-1,2,4-triazolo[1,5-a]pyrimidine (dbtp), 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine (ibmtp) or 5,7-diphenyl-1,2,4-triazolo[1,5-a]pyrimidine (dptp), whereas S-tetrahydrothio-phene-1-oxide (TMSO) or diphenyl sulfoxide (DPSO) were synthesized in a one-pot reaction. Here, we present experimental data (¹H, ¹³C, ¹⁵N, ¹⁹⁵Pt NMR, IR, X-ray) combined with density functional theory (DFT) computations to support and characterize structure–spectra relationships and determine the geometry of dichloride platinum(II) complexes with selected triazolopyrimidines and sulfoxides. Based on the experimental and theoretical data, factors affecting the stability of platinum(II) complexes have been determined.