Preparation, Crystallographic Study, and Intermolecular Interactions Exploration by Computational Means of Polyfunctional Biphenyl-Based Aromatic Compound

The condensation of the triketone with the aldehyde produces the Knoevenagel product. Then, because of the attack of the triketone carbanions to the double bond and the carbonyl group in the presence of a catalyst lead to the formation a cyclohexane derivative. Finally, as result of oxidation of the cyclohexane derivative taken place formation of the hexa-substituted benzene derivative which is a polyfunctional biphenyl-based aromatic compound. The synthesized polyfunctional biphenyl-based aromatic compound is structurally-characterized via single crystal XRD. Intramolecular O–H⋯O bonding is the main mechanism that regulates the molecular morphology. Multiple H-bonding and ring-involving interactions maintain the integrity of the crystal packing which are elaborated in details by Hirshfeld surface analysis. To determine if the channels are there or not, pore analysis is conducted. The interaction energies calculations are carried out at B3LYP/6-31G(d,p) electron level to explore the role of interaction energies in stability of the crystal packing.