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

被引：0

作者：

S. A. Kondrashova ^{[1
]}

Sh. K. Latypov ^{[1
]}

机构：

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

来源：

Russian Journal of Coordination Chemistry | 2025年 / 51卷 / 1期

关键词：

density functional theory; platinum complexes; relativity; spin–spin coupling constants; transition metals;

D O I：

10.1134/S1070328424601201

中图分类号：

学科分类号：

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%)). © Pleiades Publishing, Ltd. 2025.

引用

页码：30 / 36

页数：6

共 12 条

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