Cooperative effects between F … Ag bonded and X … Br (Cl) halogen-bonded interaction in BrF(ClF) … AgX … BrF(ClF) (X = F, Cl, Br) complexes: a theoretical study
Cooperative effects between F … Ag bonded and X … Br (Cl) halogen-bonded interaction in BrF(ClF) … AgX … BrF(ClF) (X = F, Cl, Br) complexes: a theoretical study
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DOI：
10.1080/00268976.2018.1459001
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发表时间：
2018-05
影响因子：
1.7
通讯作者：
B. Zheng;Yi Liu;Lu Huang;Zhaoxu Wang;Hexiu Liu;Yuan Liu
中科院分区：
文献类型：
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作者：
B. Zheng;Yi Liu;Lu Huang;Zhaoxu Wang;Hexiu Liu;Yuan Liu
三元BrF(ClF)…的平衡结构、相互作用能和结合性质AgX…用密度泛函方法在X3LYP/Aug-cc-pVQZ水平上研究了BRf(ClF)(X=F，Cl，Br)配合物及其相应的二元体系。通过分析F-…的电荷转移、电子性质和轨道相互作用，探讨了协同效应AG Bond和X…溴(氯)卤键共存于同一络合物中。结果表明，X-…与F-…相比，溴(氯)卤键具有更强的增强作用与相应的二元络合物相比，三元络合物的结合距离更短，相互作用能更大，电子密度更大。此外，F…的起源AG Bond和X…通过能量分解推导出了溴(氯)卤键。图形摘要
The equilibrium structures, interaction energies and binding properties of ternary BrF(ClF) … AgX … BrF(ClF)(X = F, Cl, Br) complexes and the corresponding binary systems have been studied by DFT method at the X3LYP/aug-cc-pVQZ level. Cooperative effects are probed by analysing charge transfer, electronic properties and orbital interactions when F … Ag bond and X … Br (Cl) halogen bond coexist in the same complex. The results indicate that the X … Br (Cl) halogen bond has a greater enhancing effect than the F … Ag bond does, resulting in a shorter binding distances, larger interaction energies and greater electron densities for the ternary complexes than for the corresponding binary ones. In addition, the origins of both the F … Ag bond and X … Br (Cl) halogen bond have been deduced via energy decomposition. GRAPHICAL ABSTRACT