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Abstract <p>Calculational protocols are proposed for the estimation of direct spin–spin coupling constants <sup>1</sup><i>J</i><sub>PtC</sub> 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 (<i>RMSE</i> = 24.7 Hz (2%)). A scalar relativistic approximation can be used as an alternative, but the accuracy will appreciably be lower (<i>RMSE</i> = 50.5 Hz (5%)).</p>

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Quantum-Chemical Calculations of Direct Spin–Spin Coupling Constants 195Pt–13C in the Platinum Complexes: Possibilities and Limitations

  • 期刊论文

  • 发表日期：

    2025年1月1日

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

摘要

Abstract

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%)).