The structure, electronic properties, and the slippage of cyclopentadienyl (Cp) and indenyl (In) ligands in the (η³-dienyl)Ir(PX₃)₃; (X = H, F, Cl, Me) complexes were illustrated using the hybrid density functional MPW1PW91 theory. The characteristics of chemical bond among the [Ir(PX₃)₃]⁺ and mono-anionic dienyl ligands (Cp and In) fragments was surveyed by the energy decomposition analysis (EDA). Charge decomposition analysis (CDA) and extended charge decomposition analysis (ECDA) were utilized to investigate the electron transfer among the fragments in the studying complexes. The correlations among the computed 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 explained.

中文翻译：

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（η3-二烯基）Ir（PX3）3中环戊二烯基和茚基配体的滑移的量子化学计算；（X = H，F，Cl，Me）络合物

的结构，电子性质，和环戊二烯基的（CP）的滑动和茚基（In）的配体中（η ³ -dienyl）IR（PX ₃）₃ ; （X = H，F，Cl，Me）配合物使用杂化密度泛函MPW1PW91理论进行了说明。[Er（PX ₃）₃ ] ⁺与单阴离子二烯基配体（Cp和In）片段之间的化学键特征通过能量分解分析（EDA）进行了调查。电荷分解分析（CDA）和扩展电荷分解分析（ECDA）用于研究复合物中片段之间的电子转移。计算参数与托曼锥角（θ），Tolman电子参数（TEP）以及膦配体的Crabtree DFT电子参数（CEP）进行了解释。