Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2,2'-diamino-4,4'-(propane-2,2'-diyl)-Diphenol

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dc.authoridAydın, Fatma / 0000-0002-7219-6407
dc.contributor.authorAydın, Fatma
dc.contributor.authorArslan, N. Burcu
dc.date.accessioned2025-01-27T20:31:36Z
dc.date.available2025-01-27T20:31:36Z
dc.date.issued2023
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractA 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) Å, b = 11.6910 (10) Å, c = 7.6473 (7) Å. 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.
dc.identifier.doi10.1007/s10870-023-00990-4
dc.identifier.endpage539
dc.identifier.issn1074-1542
dc.identifier.issn1572-8854
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85169075121
dc.identifier.scopusqualityQ3
dc.identifier.startpage529
dc.identifier.urihttps://doi.org/10.1007/s10870-023-00990-4
dc.identifier.urihttps://hdl.handle.net/20.500.12428/23214
dc.identifier.volume53
dc.identifier.wosWOS:001060433500001
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer/Plenum Publishers
dc.relation.ispartofJournal of Chemical Crystallography
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectBisphenol A derivative
dc.subjectX-Ray analysis
dc.subjectDFT calculation
dc.subjectHydrogen bonding interactions
dc.titleSynthesis, Spectral Properties, Crystal Structure and DFT Studies of 2,2'-diamino-4,4'-(propane-2,2'-diyl)-Diphenol
dc.typeArticle

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