A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties

This study uses quantum chemical calculations to examine how cation-π interactions impact the structural and electronic properties of the 2,4-dioxo-4-phenylbutanoic acid complex in different solvents. The evaluation of the interaction’s nature is accomplished by applying topological analysis of the atoms in molecules. Using natural bond orbital analysis, it is also possible to obtain electron populations that reflect the electron characteristics of the investigated system. Calculations indicate that the strongest/weakest interactions are observed in the selected complex when it is placed in non-polar/polar solvents. Furthermore, the studied complex displays two intramolecular hydrogen bonds in the form of O–H···O. Our findings suggest that the HBs of complex fall within the category of weak and medium HBs. Additionally, the O–H···O HBs are enhanced/diminished in the presence of cation–π interactions when exposed to polar/non-polar solvents. Finally, chemical reactivity descriptors are identified through the analysis of frontier molecular orbitals.