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The interplay and the formation of σ-hole in the π···LiX and pseudo-π···LiX (X = F, Cl and CN) lithium bonds involving unsaturated and homocyclic hydrocarbons
Computational and Theoretical Chemistry ( IF 2.8 ) Pub Date : 2020-06-10 , DOI: 10.1016/j.comptc.2020.112899
D.G. Rego , B.G. Oliveira

A theoretical study at the level of the density functional theory and ab initio correlation calculations was carried out in order to better understand the intermolecular properties of π∙∙∙Li and pseudo-π∙∙∙Li interactions formed between the C2H2, C2H4 or C3H6 and LiX (X = F, Cl and CN). The extremely high values of the lithium bond energies followed by red-shifts and blue-shifts are the cornerstone of these systems, although the magnitude of the σ-hole in the Li–X bond agrees with the interaction strength profile. The atomic charge on the Li-atom had to be also analyzed because this parameter is mandatory to assure the lithium bond formation. Ideally, the σ-hole is predicted by variations in the occupancy of the p-orbitals of the F, Cl or C elements. Lastly, the energy decomposition analyses provided a suitable explanation for the frequency shifts to red or blue according to exchange energy calculation.



中文翻译:

涉及不饱和烃和同环烃的π···LiX和伪π···LiX(X = F,Cl和CN)锂键的相互作用和σ孔的形成

在密度泛函理论和水平的理论研究从头相关计算是为了进行更好地理解π的分子间特性∙∙∙Li和伪π∙∙∙的C的形成李相互作用2 ħ 2, C 2 H 4或C 3 H 6和LiX(X = F,Cl和CN)。尽管Li–X键中σ孔的大小与相互作用强度曲线吻合,但锂键能量的极高值接着红移和蓝移是这些系统的基石。还必须分析锂原子上的原子电荷,因为必须使用此参数才能确保形成锂键。理想地,通过F,Cl或C元素的p轨道的占有率变化来预测σ孔。最后,根据交换能量计算,能量分解分析为频移到红色或蓝色提供了适当的解释。

更新日期:2020-06-29
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