The synthesis and X‐ray structure determination of the [Mn(CO)₄{(C₆H₅)₂P‐S‐C(Br₂)‐P(C₆H₅)₂}]Br complex (1) are described. The C—Br…Br dihalogen bond present in 1 has been characterized by means of topological studies of the electron density. Both the quantum theory of atoms in molecules and the electron localization function approaches have been applied to several theoretically calculated wavefunctions as well as to an X‐ray constrained wavefunction. In addition, a number of theoretical techniques, such as the source function, the reduced density gradient method and the interacting quantum atoms approach, among others, have been used to analyse the dihalogen bond as well as several intramolecular interactions of the type C—H…Br—C which have also been detected in 1. The results show clearly that while bonding in the latter interactions are dominated by electrostatic components, the former has a high degree of covalency.

中文翻译：

---

[Mn（CO）4 {（C6H5）2P‐S‐C（Br2）‐P（C6H5）2}] Br络合物的X射线约束波函数：二卤键和其他非共价相互作用的理论和实验研究

[Mn（CO）₄ {（C ₆ H ₅）₂ P-S-C（Br ₂）-P（C ₆ H ₅）₂ }] Br配合物的合成和X射线结构测定为（1）描述。1中存在的C-Br…Br二卤键已经通过电子密度的拓扑研究来表征。分子中原子的量子理论和电子局域函数方法都已应用于几种理论计算的波函数以及X射线约束波函数。此外，许多理论技术，例如源函数，降低密度梯度方法和相互作用的量子原子方法等，已用于分析二卤键以及几种CH型分子内相互作用…Br-C也已在1中检测到。结果清楚地表明，尽管在后者的相互作用中，键合主要受静电成分的影响，但前者却具有很高的共价性。