Aydin, FatmaArslan, N. Burcu2025-01-272025-01-2720231074-15421572-8854https://doi.org/10.1007/s10870-023-00990-4https://hdl.handle.net/20.500.12428/23214A bisphenol-A derivative, 2,2'-diamino-4,4'-(propane-2,2-diyl)-diphenol (3), was synthesized by nitration of bisphenol-A and then by its reduction. The title compound was characterized by elemental analysis, typical spectroscopic techniques, namely FT-IR, 1H-NMR, and 13C-NMR. The structure of the compound was also determined by single crystal X-ray diffraction method. The compound crystallized in the orthorhombic system with space group Pbcn and a = 15.51106(18) A, b = 11.6910 (10) A, c = 7.6473 (7) A. It is seen that the hydrogen atoms of the -OH groups are in trans-position to the NH2 groups in the crystal structure of the title compound. Moreover, it was observed in the dimeric lattice that the hydrogens of the -NH2 groups made intramolecular and those of the -OH groups intermolecular hydrogen bonds. The geometry of the compound was optimized by the DFT method and the results were compared with the X-ray diffraction data. Frontier molecular orbitals of the title compound were calculated by using the B3LYP/ 6-31G(d) method. MEP analysis and Mulliken charge density, Global reactivity and thermodynamic properties were also performed.eninfo:eu-repo/semantics/closedAccessBisphenol A derivativeX-Ray analysisDFT calculationHydrogen bonding interactionsArticle53452953910.1007/s10870-023-00990-4Q4WOS:0010604335000012-s2.0-85169075121Q3