The nature of halogen bonding: insights from interacting quantum atoms and source function studies

The nature of halogen bonding: insights from interacting quantum atoms and source function studies

A detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here. The nature of these interactions has been investigated at different (MP2 and DFT) levels of theory through Bader's quantum the...

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Bibliographic Details
Main Authors: Arianna Pisati, Alessandra Forni, Stefano Pieraccini, Maurizio Sironi
Format: Article
Language:English
Published: International Union of Crystallography 2025-03-01
Series:IUCrJ
Subjects:
interacting quantum atoms
iqa
quantum theory of atoms in molecules
qtaim
source function
halogen bonding
Online Access:https://journals.iucr.org/paper?S2052252525000363
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