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

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dc.contributor.authorGenc, Fatma
dc.contributor.authorKandemirli, Fatma
dc.contributor.authorSenturk Dalgic, Serap
dc.date.accessioned2026-01-05T22:56:41Z
dc.date.issued2024-03-11
dc.description.abstractA 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.Several 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 π 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.
dc.description.urihttps://doi.org/10.1007/s00894-024-05898-0
dc.description.urihttps://pubmed.ncbi.nlm.nih.gov/38466474
dc.description.urihttps://avesis.yeniyuzyil.edu.tr/publication/details/02df8ff6-72e8-4cdf-a543-a586cf6b0830/oai
dc.description.urihttps://hdl.handle.net/20.500.14551/19689
dc.identifier.doi10.1007/s00894-024-05898-0
dc.identifier.eissn0948-5023
dc.identifier.issn1610-2940
dc.identifier.openairedoi_dedup___::3e5e71a91a1dd3d6fa28efef676f14ea
dc.identifier.orcid0000-0002-5304-5347
dc.identifier.orcid0000-0001-6097-2184
dc.identifier.orcid0000-0003-2541-9214
dc.identifier.pubmed38466474
dc.identifier.scopus2-s2.0-85187438065
dc.identifier.urihttps://hdl.handle.net/20.500.12597/43465
dc.identifier.volume30
dc.identifier.wos001180420000001
dc.language.isoeng
dc.publisherSpringer Science and Business Media LLC
dc.relation.ispartofJournal of Molecular Modeling
dc.rightsCLOSED
dc.subjectIsatin
dc.subjectMulliken Atomic Charges
dc.subjectAromaticity
dc.subjectHOMA
dc.subjectCharge Transfer
dc.subjectQuantum Theory
dc.subjectGeometric Contributions
dc.subjectBenzene
dc.subjectNatural Bond Orbital
dc.subjectPi Interactions
dc.subjectFrontier Molecular Orbital
dc.subjectSeparation
dc.titleA theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations
dc.typeArticle
dspace.entity.typePublication
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