This study examined the effects of phosphine ligand on the structure and electronic properties of (C₅H₄)Re(PX₃)₃Cl rhenabenzyne complexes (X = H, F, Cl, Me) using the hybrid density functional MPW1PW91. Variations in the structure, dipole moment, electronic spatial extent (ESE), and aromaticity of the title complex were studied. In addition, adiabatic and vertical ionization potential and electron affinity values of these complexes were calculated. Correlations between the calculated parameters and Tolman cone angles (θ), Tolman's Electronic Parameter (TEP), as well as the Crabtree's DFT Electronic Parameter (CEP) of the phosphine ligands were illustrated. The para-delocalization index (PDI) was used to investigate aromaticity in these systems. Natural bond orbital analysis (NBO) was employed for a comprehensive insight into the nature of the bonds in these complexes.

中文翻译：

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膦配体对Rhenabenzyne配合物的结构和电子性质的影响的量子化学研究

这项研究使用杂化密度功能MPW1PW91，研究了膦配体对（C ₅ H ₄）Re（PX ₃）₃ Cl苯那苯醌配合物（X = H，F，Cl，Me）的结构和电子性能的影响。研究了标题复合物的结构，偶极矩，电子空间范围（ESE）和芳香性的变化。另外，计算了这些络合物的绝热和垂直电离电势以及电子亲和力值。计算参数与托尔曼锥角（θ），说明了Tolman的电子参数（TEP）以及膦配体的Crabtree的DFT电子参数（CEP）。对位离域指数（PDI）用于研究这些系统中的芳香性。使用自然键轨道分析（NBO）可以全面了解这些复合物中键的性质。