Computational and Experimental Studies of the Photoluminescence, Reactivity and Structural Properties of d10 and d8 Metal Complexes

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Computational chemistry has gained interest as a characterization tool to predict photoluminescence, reactivity and structural properties of organic and transition metal complexes. With the rise of methods including relativity, these studies have been expanded to the accurate modeling of luminescence spectra of complexes with considerable spin-orbit splitting due to heavy metal centers as well as the reaction pathways for these complexes to produce natural products such as hydrogen gas. These advances have led to the synthesis and utility of more effective catalysis as well as the development of more effective organic light emitting diodes (OLEDs) through the incorporation of organometallic … continued below

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xiii, 150 pages

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Otten, Brooke Michelle May 2019.

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This dissertation is part of the collection entitled: UNT Theses and Dissertations and was provided by the UNT Libraries to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 66 times. More information about this dissertation can be viewed below.

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  • Otten, Brooke Michelle

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Computational chemistry has gained interest as a characterization tool to predict photoluminescence, reactivity and structural properties of organic and transition metal complexes. With the rise of methods including relativity, these studies have been expanded to the accurate modeling of luminescence spectra of complexes with considerable spin-orbit splitting due to heavy metal centers as well as the reaction pathways for these complexes to produce natural products such as hydrogen gas. These advances have led to the synthesis and utility of more effective catalysis as well as the development of more effective organic light emitting diodes (OLEDs) through the incorporation of organometallic complexes as emitters instead of typical organic emitters. In terms of significant scientific advancement presented in this work is in relation to the discovery of significant spin-orbit splitting in a gold(I) alkylphosphine complex, where the splitting results in the states that emit in different colors of the visible region of the electromagnetic spectrum. This work also reveals the discovery both computationally and experimentally, of a genuine polar-covalent bond between two-closed shell metals. This work highlights a complex with an incredibly short gold(I) – copper(I) intermetallic distance leading to a vibrational frequency and dissociation energy that is on par with those of other systems with single-bonded metal centers. Lastly, this work outlines a strategy for the production of hydrogen gas through the use of trinuclear cyclic coinage metal complexes as catalysis to split hydrohalic acids.

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xiii, 150 pages

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  • May 2019

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  • June 9, 2019, 9:09 p.m.

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  • Sept. 25, 2021, 11:31 a.m.

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Otten, Brooke Michelle. Computational and Experimental Studies of the Photoluminescence, Reactivity and Structural Properties of d10 and d8 Metal Complexes, dissertation, May 2019; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc1505232/: accessed May 1, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .

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