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

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Дәйексөз келтіру

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Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

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.

Толық мәтін

Рұқсат жабық

Авторлар туралы

S. Kondrashova

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

Хат алмасуға жауапты Автор.
Email: lsk@iopc.ru
Ресей, Kazan

Sh. Latypov

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

Email: lsk@iopc.ru
Ресей, Kazan

Әдебиет тізімі

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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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