Synthesis, Crystal Structure, Anion Sensing Applications and DFT Studies of (E)-2-[(3,5-Bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol
dc.authorid | Unver, Huseyin/0000-0003-3968-4385 | |
dc.authorid | Zeyrek, Celal Tugrul/0000-0001-6744-7841 | |
dc.authorid | Boyacioglu, Bahadir/0000-0003-3757-3622 | |
dc.contributor.author | Unver, Huseyin | |
dc.contributor.author | Zeyrek, Celal Tugrul | |
dc.contributor.author | Boyacioglu, Bahadir | |
dc.contributor.author | Yıldız, Mustafa | |
dc.contributor.author | Demir, Neslihan | |
dc.contributor.author | Elmali, Ayhan | |
dc.date.accessioned | 2025-01-27T20:56:18Z | |
dc.date.available | 2025-01-27T20:56:18Z | |
dc.date.issued | 2019 | |
dc.department | Çanakkale Onsekiz Mart Üniversitesi | |
dc.description.abstract | We 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.sponsorship | Scientific and Technical Research Council of Turkey (TUBITAK) [TUBITAK 115F253] | |
dc.description.sponsorship | The 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.doi | 10.1007/s10870-018-0758-7 | |
dc.identifier.endpage | 244 | |
dc.identifier.issn | 1074-1542 | |
dc.identifier.issn | 1572-8854 | |
dc.identifier.issue | 4 | |
dc.identifier.scopus | 2-s2.0-85058493781 | |
dc.identifier.scopusquality | Q3 | |
dc.identifier.startpage | 232 | |
dc.identifier.uri | https://doi.org/10.1007/s10870-018-0758-7 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12428/26366 | |
dc.identifier.volume | 49 | |
dc.identifier.wos | WOS:000491420700003 | |
dc.identifier.wosquality | Q4 | |
dc.indekslendigikaynak | Web of Science | |
dc.indekslendigikaynak | Scopus | |
dc.language.iso | en | |
dc.publisher | Springer/Plenum Publishers | |
dc.relation.ispartof | Journal of Chemical Crystallography | |
dc.relation.publicationcategory | info:eu-repo/semantics/openAccess | |
dc.rights | info:eu-repo/semantics/closedAccess | |
dc.snmz | KA_WoS_20250125 | |
dc.subject | X-ray | |
dc.subject | Crystal structure | |
dc.subject | Density functional theory | |
dc.subject | Anion sensors | |
dc.title | Synthesis, Crystal Structure, Anion Sensing Applications and DFT Studies of (E)-2-[(3,5-Bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol | |
dc.type | Article |