Alkali Metal-Ion Binding by a Model Macrocycle Containing a C-I···N Halogen Bonded Network: A DFT Study of C-I···M<sup>+</sup> and N···M<sup>+</sup> Binding Interactions, M<sup>+</sup> = Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, and Rb<sup>+</sup>
The complexation of an alkali metal ion by a model macrocycle is examined using the M05-2X/DGDZVP DFT method. The macrocycle is built by connecting three cyclopenta[b]pyrrole motifs with alternating acetylene and ethylene linkages. Replacing one of the C-H bonds in each motif with a C-I bond allows...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-06-01
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| Series: | Inorganics |
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| Online Access: | https://www.mdpi.com/2304-6740/12/6/161 |