Typically, metal complexes are constituted of an acceptor metal ion and one or more Iigands containing the donor atoms. Accordingly, the properties of a metal complex are equally dependent on the nature of the metal ion and the ligands. Minute structural variations in the ligand will may result in linear changes in the respective energetic parameters and such linear relationships have paramount importance in organometallic chemistry. The variation in ligands is virtually limitless and substantial because of the extent of organic chemistry available for the modelling of desirable ligands, apart from the variation in metal ions. Anyhow, there is still a need for new parameters for the design and quantification of new ligands which in turn leads to the synthesis of metal complexes with possibly predictable chemical properties. Previous studies have demonstrated that quantum chemically derived molecular electrostatic potential (MESP) parameters can be listed as one of the superior quantifiers in this regard, which can act as an effective ligand electronic parameter. The interaction between the ligand part and metal‐containing part will be crucial in assessing the reactivity of organometallic complexes. Here we are applying MESP based substituent constants derived from substituted benzenes to forecast the interaction energies in (pyr^*)W(CO)₅, (NHC^*)Mo(CO)₅ and (η⁶‐arene^*)Cr(CO)₃ complexes. Ligands and metal ions are varied in each case for better understanding and transparency.

中文翻译：

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取代基效应参数：扩展了对有机金属化学的应用。

通常，金属络合物由受体金属离子和一种或多种包含供体原子的配体组成。因此，金属络合物的性质同样取决于金属离子和配体的性质。配体中的微小结构变化可能会导致相应的高能参数发生线性变化，并且这种线性关系在有机金属化学中具有至关重要的意义。除了金属离子的变化之外，由于可用于对所需配体进行建模的有机化学程度，配体的变化实际上是无限的和实质性的。无论如何，仍然需要用于设计和定量新配体的新参数，从而导致合成具有可能可预测的化学性质的金属配合物。先前的研究表明，在这方面，量子化学衍生的分子静电势（MESP）参数可以被列为优良的量词之一，可以作为有效的配体电子参数。配体部分与含金属部分之间的相互作用对于评估有机金属配合物的反应性至关重要。在这里，我们应用基于MESP的衍生自取代苯的取代基常数来预测（pyr 配体部分与含金属部分之间的相互作用对于评估有机金属配合物的反应性至关重要。在这里，我们应用基于MESP的衍生自取代苯的取代基常数来预测（pyr 配体部分与含金属部分之间的相互作用对于评估有机金属配合物的反应性至关重要。在这里，我们应用基于MESP的衍生自取代苯的取代基常数来预测（pyr^*）W（CO）₅，（NHC ^*）的Mo（CO）₅和（η ⁶ -arene ^*）的Cr（CO）_3种配合物。为了更好地理解和透明化，每种情况下配体和金属离子都不同。