Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom–metal interaction
In this work, hybrid functional and G4 methods were employed in the rational design of carbonitrile-carboxaldehyde receptor models for cation recognition. Electron-sharing and ionic interactions between the models and the cations were analyzed utilizing the concepts of overlap population, atomic val...
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Veröffentlicht in: | Journal of molecular modeling 2014-09, Vol.20 (9), p.2428-2428, Article 2428 |
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Hauptverfasser: | , , , , , , , |
Format: | Artikel |
Sprache: | eng |
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