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- W1981193746 endingPage "2171" @default.
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- W1981193746 abstract "DFT calculations for [email protected]12H12N6 and [email protected]12H24O6 (where M = Rb+, Cs+, Sr2+, and Ba2+, C12H12N6 = hexaaza[18]annulene, and C12H24O6 = 18-crown-6) were performed using the recently developed model core potential parametrization. Results show that the ions bind more strongly to C12H12N6 than to 18-crown-6 moiety; the difference is more pronounced for cations with smaller radii." @default.
- W1981193746 created "2016-06-24" @default.
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- W1981193746 date "2008-05-01" @default.
- W1981193746 modified "2023-10-14" @default.
- W1981193746 title "DFT studies of the electronic structure and geometry of 18-crown-6, hexaaza[18]annulene, and their complexes with cations of the heavier alkali and alkaline earth metals" @default.
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- W1981193746 doi "https://doi.org/10.1016/j.ica.2007.10.033" @default.
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