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The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective

A detailed Valence Bond‐Spin Coupled analysis of a series of halogenated molecules is here reported, allowing to get a rigorous ab initio demonstration of the qualitative models previously proposed to explain the origin of halogen bonding. The concepts of σ‐hole and negative belt observed around the...

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Detalles Bibliográficos
Autores principales:	Franchini, Davide, Forni, Alessandra, Genoni, Alessandro, Pieraccini, Stefano, Gandini, Enrico, Sironi, Maurizio
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2020
Materias:	Communications
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7136650/ https://www.ncbi.nlm.nih.gov/pubmed/32269900 http://dx.doi.org/10.1002/open.202000062

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