The coordination properties of carbon dioxide bound to Ni(0) with various phosphines have been investigated by means of DFT calculations. Reasonable linear correlation has been found between Tolman’s electronic parameters (TEPs) and the asymmetric stretching frequency of the coordinated CO₂. Two descriptors from EDA-NOCV calculations, namely the interaction energy and the Hirshfeld charge associated with the back donation component gave acceptable linear correlation as well with the TEPs. The coordination strength, as well as the CO bond order in coordinated carbon dioxide can be tuned by varying the substituents on phosphorus: in the presence of electron withdrawing groups the CO bond remains stronger and Ni-C interaction is weaker, moreover, a new Ni-O bond path is formed; whereas for more basic diphosphines the NiC bond order is higher and the coordinated carbon dioxide possess a weaker CO bond.

通过DFT计算研究了二氧化碳与Ni（0）结合时与各种膦的配位性能。在托尔曼电子参数（TEPs）和配位CO ₂的不对称拉伸频率之间发现了合理的线性相关性。EDA-NOCV计算的两个描述符，即相互作用能和与回馈成分相关的Hirshfeld电荷与TEP以及线性相关。可以通过改变磷上的取代基来调节配位二氧化碳中的配位强度以及C O键顺序：在存在吸电子基团的情况下，CO键保持较强，Ni-C相互作用较弱，并且形成新的Ni-O键路径。而对于更多的碱性二膦，Ni C键序较高，而配位的二氧化碳具有较弱的C O键。