The quantum calculation of 2,5-Furandicarboxylic acid (FDA) structure using the density functional theory was reported in this paper. Then, the physic-chemical characteristics as well as the biological properties of the title compound were determined. The geometrical structure was optimized using B3LYP/6-311++G(d,p) level of theory. In this context, the structural parameters with and without dispersion correction were calculated and compared with x-ray data showing good agreement. Besides, the FTIR spectrum was simulated in the range 0-4000 cm -1 and compared with the experimental one. The strongest electrophilic (H14 and H15) and nucleophilic (O4 and O5) sites were identified using MEP analysis. The weak gap energy value (-4.98 eV) demonstrates the high chemical reactivity and the easier electronic passage. In addition, the electrophile index (5.07 eV) indicates that the investigated molecule was a good electrophile. Furthermore, the topological study shows the establishment of hydrogen bonding interactions (O-H…O) among the carboxylic acids. These bonds were associated with a -27.6 kcal/mol interaction energy value. The non covalent C-H…O, O-H…O and O-H…C interactions responsible for the crystal stability and the 𝜋⋯𝜋 stacking interaction were discovered using Hirshfeld surface analysis. As a final point, docking analysis and ADME properties were presented to explore the pharmaceutical features of the title compound. The finding results show that the FDA presents good results with 1DQN, 1VZV, 4NZK, 9H9V and 2QGO demonstrating their ability to be an anti-viral, anti-inflammatory and anti-microbial compound.
Sagaama et al. (Tue,) studied this question.