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SIGNIFICANT COOPERATIVE EFFECTS IN MODEL FLi...CH3X...F− (X = Cl, Br, H) AND FLi...Kr...F− COMPLEXES
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-07-26 , DOI: 10.1016/j.cplett.2018.07.059
Sean A.C. McDowell

Model complexes FLi...CH3X...F (X = Cl, Br, H) and FLi...Kr...F, with a linear orientation of the F-Li, C-X and F molecular axes, were predicted to be energetically stable. These triads exhibit a significant cooperative effect, in which the repulsive FLi...CH3X (or weakly bound FLi...CH4/Kr pair interaction) and the weakly bound CH3X/Kr...F pair interaction is converted into a strong attractive interaction. The results are rationalized by considering the pair energies and the three-body nonadditive components of the interaction energy.



中文翻译:

FLi ... CH 3 X ... F (X = Cl,Br,H)和FLi ... Kr ... F 复合物的显着合作效应

模型络合物FLI ... CH 3 X ... F -(X =氯,溴,H)和FLI ... ...氪˚F - ,与FLI,CX和F的线性方向-分子轴被预测为能量稳定的。这些三单元组表现出显著协同效应,其中,所述斥力FLI ... CH 3 X(或弱结合的FLI ... CH 4 /氪对相互作用)和弱结合的CH 3 X /氪... F -一对相互作用转化为强大的吸引力互动。通过考虑对能量和相互作用能的三体非加性成分,可以使结果合理化。

更新日期:2018-07-26
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