Multicenter (FX)n/NH3 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/NH3 (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 framework...

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Bibliographic Details
Main Authors: Gabriel J. Buralli, Andre N. Petelski, Nélida M. Peruchena, Gladis L. Sosa, Darío J. R. Duarte
Format: Article
Language:English
Published: MDPI AG 2017-11-01
Series:Molecules
Subjects:
Online Access:https://www.mdpi.com/1420-3049/22/11/2034