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- W3200792362 abstract "In the body of this work, three distinct yetsomewhat overlapping topics in chemistry have been presented;namely, electronic structure studies of iron-NHC (N-heterocycliccarbene) and iron-carbene complexes, electronic structure studiesof metal-pincer complexes (including some synthesis and reactivitystudies for cobalt-pincers), and theoretical studies on transitionmetal complexes bearing the 7-azaindolide ligand. Transition metalpincer and NHC complexes are relevant to many different types ofcatalysis including C-C cross-coupling and hydrogenation, whilevariations of the 7-azaindolide ligand are tied tobiologically-relevant activity studies. A variety of differenttechniques were utilized to study the complexes in this work,including ⁵⁷Fe Mossbauer spectroscopy, magnetic circular dichroismspectroscopy, electronic absorption spectroscopy, and variouscomputational methods, with the ultimate goal of gaining insightinto the electronic structure, bonding, and in certain cases,reactivity of these transition metal complexes. In the case of theiron-NHC section, multiple spectroscopies were utilized, sometimesin conjunction with Density Functional Theory (DFT) calculations,to study the electronic structures of two-coordinate,three-coordinate, and four-coordinate complexes, which includedinsight into oxidation state and geometry, σ-donation and π-accepting ability, metal-ligand bonding, and ligand fieldsplittings for a series of distorted tetrahedra. For themetal-pincer complexes, similar methods were used again to gaininsight into the electronic structures of various four-coordinate,five-coordinate, and six-coordinate complexes, shedding light onthe geometry in solution and the solid state, oxidation state andpossibility of redox non-innocent ligands, metal-ligand andmetal-metal bonding, molecular orbital energy diagrams, as well asa variety of reactivity information specifically for the series ofcobalt-pincers. Finally, transition metals, namely manganese, iron,and cobalt, bound to the 7-azaindole ligand were studied using avariety of DFT calculations and analyses, including Mayer bondorder and charge decomposition analyses to understand themetal-ligand bonding in these systems." @default.
- W3200792362 created "2021-09-27" @default.
- W3200792362 creator A5071767108 @default.
- W3200792362 date "2016-01-01" @default.
- W3200792362 modified "2023-09-27" @default.
- W3200792362 title "Theoretical and spectroscopic studies of mid-first rowtransition metal complexes" @default.
- W3200792362 hasPublicationYear "2016" @default.
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