A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools

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dc.contributor.authorOzturk, Gulsen
dc.contributor.authorSubari, Salih
dc.contributor.authorSeker, Sevil
dc.contributor.authorTogrul, Mahmut
dc.contributor.authorKocakay, Safak Ozhan
dc.contributor.authorErcan, Selami
dc.contributor.authorPirinccioglu, Necmettin
dc.date.accessioned2024-04-24T16:01:59Z
dc.date.available2024-04-24T16:01:59Z
dc.date.issued2017
dc.departmentDicle Üniversitesien_US
dc.description.abstractTwo novel amide-based receptors were synthesized under microwave irradiation. Their chemical structures were confirmed by IR, H-1 NMR, C-13 NMR, and elemental analysis. The binding properties of these amide-based receptors to various anions (H2PO4-, HSO4-, C6H5CO2-, CH3CO2-, ClO4-, F-, Cl-, and Br-) were examined by UV titration in THF at 20 degrees C. The results indicated that the receptors form 1: 1 complexes with anions and they have the strongest affinity for fluoride (F-) among the anions considered. Molecular dynamics calculations by AMBER and quantum mechanical calculations performed at the B3LYP and M062X levels of theory using the 6-31 + g(d,p) basis set provided models for the complexation mode between the receptors and anions and yielded binding energies for the complexes.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [109 T787]; Dicle University Research Council (DUBAP) [09-FF-67]en_US
dc.description.sponsorshipWe are grateful for the financial support from The Scientific and Technological Research Council of Turkey (TUBITAK) with project no. 109 T787 and from Dicle University Research Council (DUBAP) with project 09-FF-67.en_US
dc.identifier.doi10.1007/s00894-017-3390-0
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue9en_US
dc.identifier.pmid28766155
dc.identifier.scopus2-s2.0-85026841792
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1007/s00894-017-3390-0
dc.identifier.urihttps://hdl.handle.net/11468/14550
dc.identifier.volume23en_US
dc.identifier.wosWOS:000411116500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTripodalsen_US
dc.subjectAmidesen_US
dc.subjectSynthesisen_US
dc.subjectMicrowaveen_US
dc.subjectAnionsen_US
dc.subjectRecognitionen_US
dc.subjectMolecular Dynamics Calculationen_US
dc.subjectDften_US
dc.subjectB3lypen_US
dc.subjectM062xen_US
dc.titleA facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational toolsen_US
dc.titleA facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools
dc.typeArticleen_US

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