Computational studies of metal carbonyl complexes of 3[4-ethyl(phenly)imino][indoline-2-one] and 3[4-butyl(phenly)imino][indoline-2-one]

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dc.contributor.authorAcar, Nursel
dc.contributor.authorSener, Sevil
dc.date.accessioned2019-10-27T10:04:42Z
dc.date.available2019-10-27T10:04:42Z
dc.date.issued2018
dc.departmentEge Üniversitesien_US
dc.description.abstractUse and application of Schiff bases are extended to many different fields of technology. (ISE)M(CO)(5) complex [M = Cr (1), Mo (2), W (3), and where ISE is 3[4-ethyl(phenly)imino][indoline-2-one]; and (ISB)M(CO)(5) [M = Cr (4), Mo (5), W (6)], where ISB is 3[4-butly(phenly)imino][indoline-2-one] were investigated by computational methods. Computations were carried out using density functional theory (DFT) with B3LYP and CAM-B3LYP functionals, in conjunction with LanL2DZ basis set for metals and cc-PVTZ basis set for other atoms. Time-dependent density functional theory (TDDFT) was used at the same level to obtain the electronic transitions. Molecular orbital energies, UV-Vis spectra, and total electron densities of investigated molecules were shown in the gas phase and in THF. Metal complexes showed higher absorption coefficients compared to ISE and ISB in the visible region. Additionally, they displayed absorption peaks at longer wavelengths and full MLCT character in solution, and W complexes required less energy compared to the complexes of other investigated metal ions. Among the investigated systems, (ISE)W(CO)(5) and (ISB)W(CO)(5) complexes with lowest HOMO-LUMO gaps are found to be the best candidates for photosensitive material production.en_US
dc.identifier.doi10.1007/s00894-018-3709-5en_US
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue7en_US
dc.identifier.pmid29934775en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1007/s00894-018-3709-5
dc.identifier.urihttps://hdl.handle.net/11454/30269
dc.identifier.volume24en_US
dc.identifier.wosWOS:000436028300002en_US
dc.identifier.wosqualityQ3en_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.subjectIsatinen_US
dc.subjectSchiff baseen_US
dc.subjectMetal carbonyl complexen_US
dc.subjectMetal-ligand charge transferen_US
dc.subjectUV-Vis absorption spectraen_US
dc.subjectDensity functional theoryen_US
dc.titleComputational studies of metal carbonyl complexes of 3[4-ethyl(phenly)imino][indoline-2-one] and 3[4-butyl(phenly)imino][indoline-2-one]en_US
dc.typeArticleen_US

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