Quantum-chemical calculations of direct spin–spin coupling constants 195Pt–13C in the platinum complexes: possibilities and restraints

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Calculational protocols are proposed for the estimation of direct spin–spin coupling constants 1JPtC in the platinum complexes with practically significant accuracy. To attain a good accuracy, calculations are required within the framework of a fully relativistic four-component level of the theory (RMSE = 24.7 Hz (2%)). A scalar relativistic approximation can be used as an alternative, but the accuracy will appreciably be lower (RMSE = 50.5 Hz (5%)).

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作者简介

S. Kondrashova

Kazan Scientific Center, Russian Academy of Sciences

Email: lsk@iopc.ru

Arbuzov Institute of Organic and Physical Chemistry

俄罗斯联邦, Kazan

Sh. Latypov

Kazan Scientific Center, Russian Academy of Sciences

编辑信件的主要联系方式.
Email: lsk@iopc.ru

Arbuzov Institute of Organic and Physical Chemistry

俄罗斯联邦, Kazan

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2. Scheme 1. Model complexes of platinum (I–IX).

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3. Fig. 1. Correlation of calculated at the PBE0/{6-311G(2d), Pt(NMR-DKH)} level and experimental 1JPtC for the test set of Pt complexes.

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4. Fig. 2. Correlation of calculated at the PBE0/{6-311G(2d), Pt(Jorge-DZP)} level and experimental 1JPtC for the test set of Pt complexes.

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5. Fig. 3. Correlation of calculated at the PBE0/{6-311G(2d), Pt(Sapporo-DKH3-DZP)} level and experimental 1JPtC for the test set of Pt complexes.

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6. Fig. 4. Correlation of calculated at the mDKS/TZ_DZ level and experimental 1JPtC for the test set of Pt-complexes.

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