
In this paper, intramolecular halogen–halogen interactions in perhalogenated ethanes CX3–CX′3 (X, X′ = F, Cl, Br) were investigated using Bader’s theory of Atoms in Molecules along the potential energy surface defined by the XCCX′ torsion angle. Besides examining the topology of the electron density in terms of critical points, we made use of Pendás’ interacting quantum atoms energy decomposition scheme in order to cast light on the nature of those interactions. Previous conclusions on the important role of the exchange interaction energy in such non-covalent interactions were confirmed, the presence or absence of bond critical points between halogens being rationalized in terms of the competition between primary and secondary exchange channels. Moreover, additional information was inferred from the source function that enables to quantify the role of distant atoms. Finally, we assessed the influence of the chosen computational protocol (basis set and dispersion correction) on the reported energetic decomposition.
Quantum theory of atoms in molecules (QTAIM), [CHIM] Chemical Sciences, Halogen bonds, [CHIM]Chemical Sciences, Bond critical points, Interacting quantum atoms (IQA)
Quantum theory of atoms in molecules (QTAIM), [CHIM] Chemical Sciences, Halogen bonds, [CHIM]Chemical Sciences, Bond critical points, Interacting quantum atoms (IQA)
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 43 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 10% | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
