Abstract
Theoretical investigation has been carried out on various acrylic acid (AcA) dimers and dibutyl ether (DBE) + AcA complex structures. The frequency analysis of the structures reveals the dominating effect of dissociation/formation of AcAO-H⋯O=C(AcA) bonds in producing blue/red shifts of ν(O-H) and ν(C=O) bonds. The classical AcAO-H⋯O(DBE) H - bond has high interaction energy as per the NBO analysis. The ESP surface analysis signals that the mesomerism existed in the acid monomers and dimers gets suppressed in the H – bonded structures that have non – classical intermolecular interactions. The non-classical intramolecular H – bond and van der Waals interactions in the acid monomers, dimers and the heteromolecular complexes has been identified using the RDG isosurface. The ρ(r) at the BCP of classical hydrogen bonds of the dimers is slightly greater than the upper limit of the literature value. The ∇2ρr value suggests that the C=O/O-H bond is with the least/highest covalent character.
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