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

ABSTRACT: 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 theory of atoms in molecules (QTAIM) and Pendás' interacting quantum atoms (IQA) scheme, focusing on the role of the local environment (i.e. the substituent on the pyridine ring and the halogenated residue) on the halogen bond features. We found that the exchange-correlation energy represents a substantial contribution to the IQA total energy, in some cases comparable to (I₂ complexes) or even dominating (ICN complexes) the electrostatic term. Meaningful information is provided by the source

SUBMITTER: Pisati A 

PROVIDER: S-EPMC11878453 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature