Show simple item record

dc.contributor.authorTuğsuz Arifioğlu, Tuğba
dc.contributor.authorEfeçınar, Melis
dc.contributor.authorŞatıroğlu, Nuray
dc.date.accessioned2019-12-16T09:18:50Z
dc.date.available2019-12-16T09:18:50Z
dc.date.issued2014
dc.identifier.issn1300-0527
dc.identifier.urihttps://doi.org/10.3906/kim-1212-39
dc.identifier.urihttp://hdl.handle.net/11655/19621
dc.description.abstractUV-Vis absorption data of p-nitrophenyl azo resorcinol (Magneson I) and its 2 Fe(III) and Cr(III) complexes were investigated both experimentally and theoretically. The geometries were optimized at BP86/TZVP level. The most stable spin states were computed as doublet and quartet for Fe(magneson)(3) and Cr(magneson)(3) complexes, respectively. Time-dependent density functional theory (TDDFT) was employed to explore the absorption spectra properties, whereas the solvent effects were taken into account using the polarizable continuum model (PCM). The M06, B3LYP, and PBE0 hybrid functionals together with TZVP/LANL2TZ basis sets were used for comparing the results with experimental data. The theoretical analysis of electronic structure and molecular orbitals demonstrated that the low-lying absorption bands in the UV-Vis spectra are mainly pi -> d ligand-to-metal charge transfer (LMCT) transition and pi -> pi ligand-to-ligand charge transfer (LLCT) transition for Fe(magneson)(3), and, in addition to that of LMCT and LLCT, d -> pi metal-to-ligand charge transfer (MLCT) transition for Cr(magneson)(3) complexes. The good agreement between the experimental and TDDFT calculation, especially M06 and B3LYP absorption spectra of the metal Magneson I complexes, allowed us to provide a detailed estimation of the main spectral features of ferric and chromic complexes.
dc.language.isoen
dc.publisherScientific Technical Research Council Turkey-Tubitak
dc.relation.isversionof10.3906/kim-1212-39
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectChemistry
dc.subjectEngineering
dc.titleA Combined First Principles TDDFT and Experimental Study on the Uv-Vis Spectra Properties of M(P-Nitrophenyl Azo Resorcinol)(3) Complexes (M: Fe, Cr)
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.relation.journalTurkish Journal Of Chemistry
dc.contributor.departmentKimya
dc.identifier.volume38
dc.identifier.issue1
dc.identifier.startpage99
dc.identifier.endpage108
dc.description.indexWoS
dc.description.indexScopus


Files in this item

This item appears in the following Collection(s)

Show simple item record