A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations

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dc.authoridGenc, Fatma/0000-0002-5304-5347
dc.authoridSENTURK DALGIC, SERAP/0000-0003-2541-9214
dc.contributor.authorGenc, Fatma
dc.contributor.authorKandemirli, Fatma
dc.contributor.authorDalgic, Serap Senturk
dc.date.accessioned2024-06-12T10:56:13Z
dc.date.available2024-06-12T10:56:13Z
dc.date.issued2024
dc.departmentTrakya Üniversitesien_US
dc.description.abstractContextA comparative study of the change in different properties of electronic and structural of the free 1H-indole-2,3-dione molecule and its complexes has been obtained. HOMA analysis was performed to investigate the effects of lithium sodium and potassium cations on the aromaticity of lithium sodium and potassium complexes of 1H-indole-2,3-dione.MethodsSeveral 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations were optimized at the B3LYP/6-311G(d,p) level. The cation and pi interaction has been investigated from different aspects, including interaction energy calculations, charge transfer values, and changes in the aromaticity of the ring upon complexation. The charge transfer and natural population analysis for the complexes were performed with the natural bond orbital (NBO) analysis. The properties of bond critical points in complexes were studied by applying the quantum theory of atoms in molecules (QTAIM). Finally, the aromaticity change of phenyl induced upon complex formation was evaluated by applying the harmonic oscillator model of aromaticity (HOMA). [Li-INa]+ and [[Li-INb]+ were optimized with the wB97XD function using a version of Grimme's D2 dispersion model, and the absorption energy was compared with the calculation made with the B3LYP functional.en_US
dc.identifier.doi10.1007/s00894-024-05898-0
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue4en_US
dc.identifier.pmid38466474en_US
dc.identifier.scopus2-s2.0-85187438065en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1007/s00894-024-05898-0
dc.identifier.urihttps://hdl.handle.net/20.500.14551/19689
dc.identifier.volume30en_US
dc.identifier.wosWOS:001180420000001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal Of Molecular Modelingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCharge Transferen_US
dc.subjectHOMAen_US
dc.subjectFrontier Molecular Orbitalen_US
dc.subjectMulliken Atomic Chargesen_US
dc.subjectQuantum Theoryen_US
dc.subjectNatural Bond Orbitalen_US
dc.subjectGeometric Contributionsen_US
dc.subjectPi Interactionsen_US
dc.subjectIsatinen_US
dc.subjectAromaticityen_US
dc.subjectSeparationen_US
dc.subjectBenzeneen_US
dc.titleA theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cationsen_US
dc.typeArticleen_US

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