过渡金属络合物中过渡金属与配体间所形成的化学键的成键本质,可以在理论化学基础上,采用定量的方法进行分析。本文重点以铁羰基络合物为例,对常用的分析方法,如自然键轨道方法(NBO)、电荷分解分析(CDA)、分子中的原子(AIM)拓扑分析方法以及ETS和EDA能量分解方法等,在应用中的优缺点进行了分析和评述。借助于这些方法提供的电荷、能量和电子密度等配分项可以深刻认识和理解过渡金属-配体间形成的化学键的成键本质。 The bonding nature of the chemical bonds formed between the transition metal and the ligand in the transition metal complex can be quantitatively analyzed on the basis of theoretical chemistry. In this paper, we focus on the iron carbonyl complexes as an example, and analyze the commonly used analytical methods such as NBO, CDA, AIM topological analysis and ETS and EDA energy decomposition Etc., the advantages and disadvantages in the application were analyzed and commented. With the aid of the charge, energy and electron density provided by these methods, it is possible to deeply understand and understand the bonding nature of chemical bonds formed between transition metal-ligands.