A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory

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dc.contributor.authorErkan, Sultan
dc.contributor.authorKarakas, Duran
dc.date.accessioned2024-10-26T18:02:31Z
dc.date.available2024-10-26T18:02:31Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractCyclometalated iridium (III) complexes (Ir1-Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and a good fit is obtained. IR spectra are calculated at B3LYP/LANL2DZ/6-31G(d) level in the gases phase. Calculated H-1-NMR chemical shift values of the mentioned complexes are compared with the experimental data and all chemical shifts are assigned to the respective atoms. The quantum chemical parameters such as absolute hardness (eta), absolute softness (sigma) electronegativity (chi), chemical potential (mu) and electronic charges (Delta N-max) are calculated and are associated with the experimental anti-cancer properties of the related complexes. Nonlinear optic properties of the Ir1-Ir4 were investigated with the average linear polarizability (alpha), the anisotropy of the polarizability (Delta alpha), first hyperpolarizability (beta(0)) values. Hole transfer (t(h)), electron transfer integrals (t(e)), hole reorganization energies (lambda(h)) and electron reorganization energies (lambda(e)) are examined. In addition, molecular docking study was performed. It was found that the molecular docking results are similar to the experimental anti-cancer trend.
dc.description.sponsorshipScientific Research Project Fund of Sivas Cumhuriyet University [YMYO-003]
dc.description.sponsorshipThis work is supported by the Scientific Research Project Fund of Sivas Cumhuriyet University under the project number YMYO-003. This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1142/S0219633620500066
dc.identifier.issn0219-6336
dc.identifier.issn1793-6888
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85083328095
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://doi.org/10.1142/S0219633620500066
dc.identifier.urihttps://hdl.handle.net/20.500.12418/28184
dc.identifier.volume19
dc.identifier.wosWOS:000531733400002
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific Publ Co Pte Ltd
dc.relation.ispartofJournal of Theoretical & Computational Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCyclometalated iridium (III) complexes
dc.subjectNLO and OLED properties
dc.subjectmolecular docking
dc.subjectcomputational chemistry
dc.titleA theoretical study on cyclometalated iridium (III) complexes by using a density functional theory
dc.typeArticle

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