Hydride and halide abstraction reactions behind the enhanced basicity of Be and Mg clusters with nitrogen bases

In this study, we investigate the protonation effects on the structure, relative stability and basicity of complexes formed by the interaction of monomers and dimers of BeX and MgX (X = H, F) with NH , CH NH, HCN, and NC H bases. Calculations were performed using the M06-2X/aug-cc-pVTZ formalism, al...

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Veröffentlicht in:	Journal of computational chemistry 2025-01, Vol.46 (1), p.e27509
Hauptverfasser:	Yáñez, Manuel, Mó, Otilia, Montero-Campillo, M Merced, Alkorta, Ibon, Elguero, José
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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