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Abstract <p>The scopes and limitations of available computational approaches for evaluating <sup>31</sup>P NMR chemical shifts of σ-donor phosphorus atoms in platinum complexes were analyzed. It was shown that satisfactory accuracy can be achieved only when shielding is calculated within a fully relativistic formalism (mDKS). Geometry optimization at the PBE0/{6-31+G(d); Pt(SDD)} level was found to be optimal in terms of cost-to-accuracy ratio. The effectiveness of the proposed approach was demonstrated for the analysis of <i>cis/trans</i> isomerism in platinum complexes.</p>

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DFT Calculations of 31P NMR Chemical Shifts of σ-Donor Phosphorus Atoms in Platinum Complexes

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • S. A. Kondrashova,
  • Sh. K. Latypov

摘要

Abstract

The scopes and limitations of available computational approaches for evaluating 31P NMR chemical shifts of σ-donor phosphorus atoms in platinum complexes were analyzed. It was shown that satisfactory accuracy can be achieved only when shielding is calculated within a fully relativistic formalism (mDKS). Geometry optimization at the PBE0/{6-31+G(d); Pt(SDD)} level was found to be optimal in terms of cost-to-accuracy ratio. The effectiveness of the proposed approach was demonstrated for the analysis of cis/trans isomerism in platinum complexes.