The halogen⋯oxygen interaction in 3-halogenopropenal revisited - The dimer model vs. QTAIM indications

► The dimer model was built in order to estimate the interaction energy. ► Positive (repulsive) interaction energy was found based on the dimer model. ► Values of QTAIM parameters remain unchanged if CX⋯OC fragment is embedded in a dimer. ► CT between X and O atoms is in opposite direction than in a halogen bond. ► X and O atoms are interacting with negative sites of MEP.