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
Hauptverfasser: Rosli, Ahmad Nazmi, Abu Bakar, Maizathul Akmam, Lee, Vannajan Sanghiran, Zain, Sharifuddin Md, Ahmad, Mohd Rais, Abdul Manan, Ninie Suhana, Alias, Yatimah, Woi, Pei Meng
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Sprache:eng
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