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Multicenter (FX)(n)/NH(3) Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction

In the present work an in depth deep electronic study of multicenter XBs (FX)(n)/NH(3) (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the framew...

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Detalles Bibliográficos
Autores principales:	Buralli, Gabriel J., Petelski, Andre N., Peruchena, Nélida M., Sosa, Gladis L., Duarte, Darío J. R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6150306/ https://www.ncbi.nlm.nih.gov/pubmed/29165403 http://dx.doi.org/10.3390/molecules22112034

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