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

[11] Experimental and quantum-chemical studies of 1H, 13C and 15N NMR coordination shifts in Pd(II) and Pt(II) chloride complexes with methyl and phenyl derivatives of 2,2′-bipyridine and 1,10-phenanthroline
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Tousek, Jaromir
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Kozerski, Lech
Szlyk, Edward
MAGNETIC RESONANCE IN CHEMISTRY, 2007, 45 (12) : 1045 - 1058
[12] Basis set dependence of 1H-X spin-spin coupling constants in non-empirical pure DFT framework, X = 1H, 13C, 19F, 35Cl: Case of CHCl=CH-CF3 stereoisomers
Holtomo, Olivier
Nsangou, Mama
Motapon, Ousmanou
AIP ADVANCES, 2021, 11 (03)

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