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dc.contributor.authorTokatlı, Ahmet
dc.contributor.authorUcun, Fatih
dc.contributor.authorOturak, Halil
dc.contributor.authorTunç, Fatmagül
dc.date.accessioned2021-04-15T06:46:01Z
dc.date.available2021-04-15T06:46:01Z
dc.date.issued2017en_US
dc.identifier.citationTokatlı, A., Tunç, F., Ucun, F., & Oturak, H. (2017). Aromatization of triafulvene and its exocyclic Si, Ge, and Sn derivations by complexation with halogen atoms. Phosphorus, Sulfur, and Silicon and the Related Elements, 192(3), 351-358.en_US
dc.identifier.urihttps://hdl.handle.net/11494/2977
dc.descriptionThis work was supported by Unit of Scientific Research Projects of Suleyman Demirel University (Project No: 3156-YL-12).en_US
dc.description.abstractThe geometries of triafulvene (TF) and its exocyclic Si, Ge, and Sn analogues complexes with F, Cl, Br, and I halogen atoms (TF(X)Y, XC, Si, Ge, and Sn; YF, Cl, Br, and I) were studied. The complexes were optimized at DFT(B3LYP)/6-311+G(d,p) level of theory. To assess the aromaticity of the considered complexes the geometry-based (HOMA), magnetism-based (NICS), and recently introduced electronic-based (electric field gradient (EFG(0); Shannon aromaticity (SA)) aromaticity indices were employed. The increasing tendency of aromaticity in each complex species was noted as the series of TF(X)F > TF(X)Cl > TF(X)Br > TF((X)I. Then, the binding energies corrected by basis set super position error (BSSE) were calculated by single point energy calculations at M06-2X/6-311+G(d,p) level. Natural bond orbital (NBO) analysis confirmed that the charge transfer takes place from TF(X) to the halogen atoms. Some topological parameters, within the framework of the quantum theory of atoms in molecules (QTAIM), were also calculated to estimate the aromaticity of the complexes. It was seen that there are some important correlations between the topological parameters and aromaticity indices. In addition the most striking finding was that all the TF(X) molecules are connected with the halogen atoms through YC1C2 () noncovalent interaction. This interaction was also investigated through noncovalent interaction (NCI) analysis.en_US
dc.language.isoengen_US
dc.publisherTaylor & Francis Incen_US
dc.relation.isversionof10.1080/10426507.2016.1239198en_US
dc.relation.isversionof10.1080/10426507.2016.1239198
dc.relation.isversionof10.1080/10426507.2016.1239198
dc.relation.isversionof10.1080/10426507.2016.1239198
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAromaticityen_US
dc.subjectTriafulveneen_US
dc.subjectHOMAen_US
dc.subjectNICSen_US
dc.subjectQTAIMen_US
dc.subjectNCIen_US
dc.titleAromatization of triafulvene and its exocyclic Si, Ge, and Sn derivations by complexation with halogen atomsen_US
dc.typearticleen_US
dc.relation.journalPhosphorus, Sulfur, and Silicon and the Related Elementsen_US
dc.authorid0000-0003-3700-450Xen_US
dc.identifier.volume192en_US
dc.identifier.issue3en_US
dc.identifier.startpage351en_US
dc.identifier.endpage358en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorTunç, Fatmagül


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