Investigation of substituent effect on rhenium complexes by DFT methods: Structural analysis, IR spectrum, quantum chemical parameter, NLO and OLED properties, molecular docking

Basit Öğe Kaydı
dc.authorid0000-0001-6744-929Xtr
dc.contributor.authorYıldız Alkaya, C.
dc.contributor.authorGüney, E.
dc.contributor.authorNasif, V.
dc.contributor.authorKarakaş, D.
dc.contributor.authorErkan Sultan
dc.date.accessioned2024-03-07T10:08:55Z
dc.date.available2024-03-07T10:08:55Z
dc.date.issued2023tr
dc.departmentFen Fakültesitr
dc.description.abstractFor the synthesized 9b, 9c and 9d complexes, hypothetical complexes were formed by adding electron-withdrawing (NO2) and electron-donating (NH2) groups. Benchmark analysis was performed using the bond lengths of the synthesized complexes (9b, 9c and 9d). B3LYP-LANL2DZ/6-31+G(d), B3LYP-LANL2DZ/6-31G(d), B3LYP-SDD/6-31+G(d), B3LYP-SDD/6-31G(d), M062X-LANL2DZ/6-31+G(d), M062X-LANL2DZ/6-31G(d), M062X-SDD/6-31+G(d) and M062X-SDD/6-31G(d) levels were used for these analysis. According to the correlation coefficient, the best level was determined as M062X-SDD/6-31+G(d). IR spectra of all complexes were examined in detail. Experimental results and calculation results for IR spectra were found to be in agreement with each other. The activities of the complexes were compared with the quantum chemical parameters. It was predicted that complexes containing electron donor groups are more advantageous in terms of biological activity. Electrophilic and nucleophilic regions for complexes were determined by molecular orbitals diagrams and electrostatic potentials maps. In addition, all complexes were evaluated in terms of their optical properties (NLO and OLED) and were found suitable for both materials. Experimentally, the 9b, 9c and 9d complexes were active against the A2780 ovarian cancer cell lines. Therefore, molecular docking was performed with the selected protein (PDB ID: 5FI4) and all complexes. The obtained computational results were found to be in agreement with the experimental data.tr
dc.identifier.citationYıldız, C. A., Güney, E., Nasif, V., Karakaş, D., & Erkan, S. (2023). Investigation of substituent effect on rhenium complexes by DFT methods: Structural analysis, IR spectrum, quantum chemical parameter, NLO and OLED properties, molecular docking. Journal of Molecular Structure, 1278, 134835.tr
dc.identifier.doi10.1016/j.molstruc.2022.134835en_US
dc.identifier.issue134835tr
dc.identifier.scopus2-s2.0-85146608890en_US
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0022286022024814
dc.identifier.urihttps://hdl.handle.net/20.500.12418/14888
dc.identifier.volume1278tr
dc.identifier.wosWOS:000948981900001en_US
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElseviertr
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryUluslararası Hakemli Dergide Makale - Kurum Öğretim Elemanıtr
dc.rightsinfo:eu-repo/semantics/openAccesstr
dc.subjectRhenium complexesDFT calculationsOptic propertiesMolecular dockingtr
dc.titleInvestigation of substituent effect on rhenium complexes by DFT methods: Structural analysis, IR spectrum, quantum chemical parameter, NLO and OLED properties, molecular dockingen_US
dc.typeArticleen_US

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