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

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dc.authoridARSLAN, N. Burcu/0000-0002-1880-1047
dc.contributor.authorAydin, 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) 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.
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.publicationcategoryinfo:eu-repo/semantics/openAccess
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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