Global ETD Search

11	THE EFFECT OF MOLECULAR DESIGN ON SPIN DENSITY LOCALIZATION AND RADICAL-INITIATED DEGRADATION OF CONJUGATED RADICAL CATIONS Kaelon Athena Jenkins (16613448) 19 July 2023 (has links) <p> Radical species are essential in modern chemistry. In addition to fundamental chemistry, their unique chemical bonding and distinct physicochemical features serve critical functions in materials science in the form of organic electronics. Due to their high reactivity, radicals of the main group element are often transient. In recent years, remarkably stable radicals are often stabilized by π-delocalization, sterically demanding side groups, carbenes, and weakly coordinating anions. The impacts of modifications such as electron-donating, electron-withdrawing, and end-capping on the spin density distribution and thermodynamic and kinetic stability of archetypal radical-driven processes such as dimerization are not well understood. This dissertation aims to track the perturbation of spin density from EDG and EWG modifications, provide mechanistic insight into the radical-initiated reactions of conjugated radical cations, and establish correlations between molecular design and thermochemical properties and their resulting kinetic stability by computationally evaluating these characteristics against experimental data. The disclosed connections give useful new recommendations for the rational design of thermodynamically and kinetically stable novel materials.</p> Physical properties of materials Structure and dynamics of materials Electrochemistry Computational chemistry Molecular and organic electronics conjugated radicals redox spin density concentration Structure Properties Relationship degradation analytics dimerization dynamics thermodynamic stability study Kinetic Stabilities Correlated Physical Chemistry of Materials electrochromic compounds radical stability quantum mechanical approaches Transition state ab initio calculations mass spectra prediction electronic properties
12	SURFACE CHEMISTRY CONTROL OF 2D NANOMATERIAL MORPHOLOGIES, OPTOELECRONIC RESPONSES, AND PHYSICOCHEMICAL PROPERTIES Jacob Thomas Lee (12431955) 12 July 2022 (has links) <p>This dissertation describes how the surface chemistries of 2D nanomaterials can be modified to alter overall material properties. Specifically, through a focus of the ligand-surface atom bonding in addition to the overall ligand structure we highlight the ability to direct morphological outcomes in lead free halide perovskites, maximize optoelectronic responses in substoichiometric tungsten oxide, and alter physicochemical properties titanium carbide MXenes. </p> Transition metal chemistry Macromolecular materials Nanochemistry Optical properties of materials Physical properties of materials Structure and dynamics of materials Supramolecular chemistry Colloid and surface chemistry Localized Surface Plasmon Resonance MXenes WO3-x 2D nanomaterials perovskite lead-free perovskite surface chemistry covalent attachment 2D morphology optoelectronic characteristics Inorganic Chemistry Optical Properties of Materials Physical Chemistry of Materials Synthesis of Materials Transition Metal Chemistry Chemical Characterisation of Materials Colloid and Surface Chemistry

Search results

THE EFFECT OF MOLECULAR DESIGN ON SPIN DENSITY LOCALIZATION AND RADICAL-INITIATED DEGRADATION OF CONJUGATED RADICAL CATIONS

SURFACE CHEMISTRY CONTROL OF 2D NANOMATERIAL MORPHOLOGIES, OPTOELECRONIC RESPONSES, AND PHYSICOCHEMICAL PROPERTIES