ParaHydroxyBenzaldehyde Linked via Two Carbon Linker: An Insight in to X-Ray Crystallographic, DFT-Optimization and Hirshfeld Analysis

In the present work, an efficient method to dimerize the parahydroxybenzaldehyde using two carbon linker 1,2-dibromo ethane is reported. the synthetic scheme was optimized to get good yields and the product was purified to get good quality crystals. further, the molecular structure was confirmed by single crystal x-ray diffraction studies. the 4,4'-(ethane-1,2-diylbis(oxy))dibenzoic acid crystallizes in the monoclinic crystal system, in c2/c space group with unit cell parameters, a = 16.233(6) å, b = 11.448(4) å, c = 7.920(3) å, β = 115.597(13)° and z = 4. the crystal structure of the title compound exhibits π···π and c—h···π interactions and contributes to the structural stability. further, the dft-structure optimization and hirshfeld surface analysis were performed for the structure of the desired compound; fingerprint plot reveals the percentage contribution from each individual molecular contact, and it shows that the h···h interactions has the major contribution (30.8%).