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。