The accurate electron density distribution in Pd(Neoc)Cl2(CO) (Neoc = 2,9‐dimethyl‐1,10‐phenanthroline) was measured and calculated to investigate the chemical bonding features, the electrostatic forces and the polarizable bonds in this complex, which is a prototype of the proposed intermediate in the catalytic carbonylation of amines and nitroarenes. The quantum theory of atoms in molecules enables to investigate the nature of the elusive fifth coordination in the complex, which is approximately intermediate between a bypiramid penta‐coordination and a square planar tetra‐coordination. The analysis of the electrostatic potential and of the distributed atomic polarizabilities enables to address the sites that are more prompt to react, in particular in the context of the catalytic cycle. © 2017 Wiley Periodicals, Inc.

中文翻译：

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钯-菲咯啉催化胺羰基化和硝基芳烃还原羰基化中间体的实验和理论电子密度

测量并计算 Pd(Neoc)Cl2(CO)（Neoc = 2,9-二甲基-1,10-菲咯啉）中准确的电子密度分布，以研究该复合物中的化学键合特征、静电力和可极化键，这是所提出的胺和硝基芳烃催化羰基化中间体的原型。分子中原子的量子理论能够研究复合物中难以捉摸的第五配位的性质，它大约介于双螺旋五配位和方形平面四配位之间。静电势和分布的原子极化率的分析能够解决更迅速反应的位点，特别是在催化循环的背景下。© 2017 威利期刊公司。