DFT-calculations of 31P NMR chemical shift of σ-donor phosphorus atoms in platinum complexes

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Abstract

The scopes and limitations of the calculation approaches for estimating the 31P NMR shifts for σ-donor phosphorus atoms in platinum complexes are analyzed. It is shown that satisfactory accuracy can be obtained only within the fully relativistic formalism (mDKS) framework. Geometry optimization at the PBE0/{6-31+G(d); Pd(SDD)} level is optimal in terms of “price–quality”. The efficiency of the proposed approach is demonstrated for analyzing cis/trans-isomerism in platinum complexes.

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About the authors

S. A. Kondrashova

Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Center, Russian Academy of Sciences

Author for correspondence.
Email: lsk@iopc.ru
Russian Federation, Kazan

Sh. K. Latypov

Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Center, Russian Academy of Sciences

Email: lsk@iopc.ru
Russian Federation, Kazan

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Supplementary files

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2. Fig. 1. Correlation of calculated and experimental 31P NMR shifts: NR level (a); 4c-mDKS level at the stage of screening calculation (b).

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3. Fig. 2. Correlation of calculated and experimental 31P NMR shifts: 4c-mDKS/TZ_DZ_UPC//PBE0/{6-311+G(2d); Pt(SDD)} (a), 4c-mDKS/TZ_DZ_UPC//PBE0/{6-31+G(d); Pt(SDD)} (PCM) (b).

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4. Scheme 1. Model complexes of platinum (I–XI).

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5. Scheme 2. Structure of complexes XII and XIII

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