Nature of the interactions of 18-crown-6 with ammonium cations : a computational study
作者： Yuk L. Ha , Arup K. Chakraborty
DOI: 10.1021/J100194A057
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摘要: The complexation of alkylammonium cations with macrocyclic polyethers may find important applications in the separation biologically protonated amines. In this paper, we present first-principles calculations that describe nature for simplest possible ammonium cation-macrocyclic polyether system; viz., ion 18-crown-6. Our quantum mechanical computations are based on Kohn-Sham density functional theory
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