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- W3138291278 abstract "A comprehensive theoretical study of the mutual effects of the aerogen bond and cation-π interactions in the several ternary complexes of heterocyclic rings with noble gas elements (Ar, Kr) and cations (Li+, Na+, Be2+, Mg2+) were carried out. The cooperative and diminutive effects are observed when aerogen bond and cation-π interactions coexist in the ternary Ae···π···M complex. The value of cooperative energies (Ecoop) becomes more negative (cooperative)∖positive (diminutive) when AlN∖Be2+ as π–system∖cation are employed. According to the result of molecular electrostatic potential (ΔV) and ΔEint, the relative strength of ternary Ae···π···M complexes interactions as follows: Ae···AlN···M > Ae···BP···M > Ae···BN···M; Ae···>···Be2+ > Ae···>···Mg2+ > Ae···>···Li+ > Ae···>···K+; Kr···π > Ar···π. The interaction energy values are substantially dependent on the cations with respect to the noble gas atoms, that is, when the mono and the divalent cation is added to Ae···π complex, the absolute value interaction energy of the aerogen bond is increased. An energy decomposition analysis shows that polarization and electrostatic effects play an important role in the strength of the ternary Ae···π···M complexes." @default.
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- W3138291278 date "2021-03-16" @default.
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- W3138291278 title "The cooperativity and diminutive effects between the cation-π and aerogen bond in some complexes of heterocyclic rings" @default.
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