In this study, using the wB97XD method, quantum chemical calculations were used to analyze the effect of solvent on ³¹P and ¹³C NMR parameters of the Ru(PH₃)₄(η²-benzyne) complex. The solvent effects were examined using the self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM). The stability of this complex was studied in the singlet and triplet states. The ³¹P and ¹³C NMR chemical shifts of the complex were calculated for both gas and solution phases. One-bond nuclear spin–spin coupling constants of RhC and RuP bonds as well as two-bond nuclear spin–spin coupling constants of P⋯P were estimated. The correlations of these parameters and solvent polarity functions including both the dielectric constant (ε) and refractive index (n_D) of the liquid medium were explored further. In addition, the most significant Ramsey terms involved significantly in ¹J(RuP), ¹J(RuC) and ²J(P⋯P) values were determined. Finally, the correlations between ¹J(RuP), ¹J(RuC) and the APT net charge on the Ru atom were studied.

在这项研究中，使用wB97XD方法，量子化学计算来分析上的溶剂的影响³¹ P和^13个在Ru的C NMR参数（PH ₃）₄（η ² -benzyne）络合物。使用基于可极化连续体模型（PCM）的自洽反应场理论（SCRF）检查了溶剂的作用。在单重态和三重态下研究了该络合物的稳定性。计算了气相和溶液相的配合物的³¹ P和¹³ C NMR化学位移。Rh C和Ru的单键核自旋-自旋耦合常数估计了P键以及P⋯P的两键核自旋-自旋耦合常数。进一步探讨了这些参数与溶剂极性函数的相关性，包括液体介质的介电常数（ε）和折射率（n _D）。此外，确定了与¹ J（Ru P），¹ J（Ru C）和² J（P⋯P）值显着相关的最重要的Ramsey项。最后，研究了¹ J（Ru P），¹ J（Ru C）与Ru原子上APT净电荷之间的相关性。