Abstract
Even though a bond path and the corresponding bond critical point were found for the intramolecular X⋯O (X=Cl,Br) interaction in 3-halogenopropenal, thus according to QTAIM suggesting the stabilizing nature of this interaction, it was shown that this contact is repulsive. In order to utilize the well-defined energy of the intermolecular interaction, a dimer model was used. The C–X⋯OC fragment from the ZZ conformer of 3-halogenopropenal was preserved with its original geometrical arrangement. Such approach leads to the conclusion according to which the presence of a bond path and the corresponding bond critical point do not necessarily indicate a stabilizing interaction between a pair of atoms, but rather is a direct consequence of a large accumulation of the electron density between atoms. Values of QTAIM parameters characterizing both BCP of X⋯O and RCP remain rather unchanged if the C–X⋯OC fragment with its preserved geometry is embedded in a dimer. It was also shown that atoms X and O are interacting by negative surfaces of the molecular electrostatic potential. Also the charge transfer between interacting fragments is opposite to expected.
Published Version
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