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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >NMR Spin-Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory-Analysis and Visualization
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NMR Spin-Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory-Analysis and Visualization

机译：源自相对论的四分组件DFT理论 - 分析和可视化衍生的NMR旋转旋转耦合常数

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摘要

An unambiguous assignment of coupling pathways plays an important role in the description and rationalization of NMR indirect spin-spin coupling constants (SSCCs). Unfortunately, the SSCC analysis and visualization tools currently available to quantum chemists are restricted to nonrelativistic theory. Here, we present the theoretical foundation for novel relativistic SSCC visualization techniques based on analysis of the SSCC densities and the first-order current densities induced by the nuclear magnetic dipole moments. Details of the implementation of these techniques in the ReSpect program package are discussed. Numerical assessments are performed on through-space SSCCs, and we choose as our examples the heavy-atom Se-Se, Se-Te, and Te-Te coupling constants in three similar molecules for which experimental data are available. SSCCs were calculated at the nonrelativistic, scalar relativistic, and four-component relativistic density functional levels of theory. Furthermore, with the aid of different visualization methods, we discuss the interpretation of the relativistic effects, which are sizable for Se-Se, very significant for Se-Te, and cannot be neglected for Te-Te couplings. A substantial improvement of the theoretical SSCC values is obtained by also considering the molecular properties of a second conformation.
机译：耦合路径的明确分配在NMR间接自旋旋转耦合常数（SSCC）的描述和合理化中起重要作用。不幸的是，昆腾化学家目前可获得的SSCC分析和可视化工具仅限于非椭圆论。在这里，我们基于分析SSCC密度的分析和核磁偶极子矩引起的一阶电流密度的新型相对论SSCC可视化技术的理论基础。讨论了尊重计划包中这些技术的实施的详细信息。数值评估进行通过空间SSCC，我们选择的是我们的实施例，在有三种类似分子中的重型原子SE-SE，SE-TE和TE-TE耦合常数。 SSCC在非素描，标量相对论和四组分相对论密度功能水平的基础上计算。此外，借助于不同的可视化方法，我们讨论了对SE-TE非常重要的对相对论效应的解释，对于SE-TE非常显着，并且对于TE-TE联轴器不能忽略忽略。通过考虑第二构象的分子特性，获得理论上SSCC值的大大改善。

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