Synthesis, Crystal Structure, Anion Sensing Applications and DFT Studies of (E)-2-[(3,5-Bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol

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dc.authoridUnver, Huseyin/0000-0003-3968-4385
dc.authoridZeyrek, Celal Tugrul/0000-0001-6744-7841
dc.authoridBoyacioglu, Bahadir/0000-0003-3757-3622
dc.contributor.authorUnver, Huseyin
dc.contributor.authorZeyrek, Celal Tugrul
dc.contributor.authorBoyacioglu, Bahadir
dc.contributor.authorYıldız, Mustafa
dc.contributor.authorDemir, Neslihan
dc.contributor.authorElmali, Ayhan
dc.date.accessioned2025-01-27T20:56:18Z
dc.date.available2025-01-27T20:56:18Z
dc.date.issued2019
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractWe report the synthesis and characterization, colorimetric anion sensors properties, density functional theory (DFT) calculation studies of a Schiff base (E)-2-[(3,5-bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol. The molecular structure of the title compound was experimentally determined using X-ray single-crystal data and was compared to the structure predicted by theoretical calculations using DFT. The experimental and calculated data (using DFT) of the title compound have been compared. To investigate the tautomeric stability, some properties such as total energy, HOMO and LUMO energies, the chemical hardness (eta), the ionization potential, the electron affinity, the absolute electronegativity (chi), the absolute softness (sigma) of the compound were obtained at B3LYP/6-311++G(d,p) level in the gas phase and solvent phase. The calculated results showed that the enol-imine form of the compound was more favorite than keto-amine form. The colorimetric response of the Schiff base receptors in DMSO was investigated. [GRAPHICS] .
dc.description.sponsorshipScientific and Technical Research Council of Turkey (TUBITAK) [TUBITAK 115F253]
dc.description.sponsorshipThe authors are grateful to the Scientific and Technical Research Council of Turkey (TUBITAK) for the financial support of this work, grant number TUBITAK 115F253.
dc.identifier.doi10.1007/s10870-018-0758-7
dc.identifier.endpage244
dc.identifier.issn1074-1542
dc.identifier.issn1572-8854
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85058493781
dc.identifier.scopusqualityQ3
dc.identifier.startpage232
dc.identifier.urihttps://doi.org/10.1007/s10870-018-0758-7
dc.identifier.urihttps://hdl.handle.net/20.500.12428/26366
dc.identifier.volume49
dc.identifier.wosWOS:000491420700003
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.subjectX-ray
dc.subjectCrystal structure
dc.subjectDensity functional theory
dc.subjectAnion sensors
dc.titleSynthesis, Crystal Structure, Anion Sensing Applications and DFT Studies of (E)-2-[(3,5-Bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol
dc.typeArticle

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