Sökning: "Host Guest Chemistry"
Visar resultat 1 - 5 av 27 avhandlingar innehållade orden Host Guest Chemistry.
1. NMR Investigations of Host-Guest Complexes and Their Dynamic Properties
Sammanfattning : This thesis discusses several different methods offered by solution and solid state nuclear magnetic resonance for investigation of host-guest complexes and their constituents. The presented methods were used especially (but not exclusively) to address rotational dynamics of the bound guest in different molecular systems. LÄS MER
2. (Photo)electrochemical Water Oxidation: From Catalysis to Functional Device
Sammanfattning : The key challenge within artificial photosynthesis is achieving efficient electro- or photo-driven water oxidation catalysis, a necessary process to supply the protons for the reduction reactions, thereby enabling solar fuel production. To facilitate efficient water (photo)electrolysis for solar fuel production, this thesis focuses on two aspects: 1) elucidating the O-O bond formation mechanism and developing efficient, stable, and economical water oxidation catalysts (WOCs); 2) exploring stable, low-cost, light-absorbing photoanode materials that have suitable band structures and excellent charge diffusion properties. LÄS MER
3. Improving Tröger's Base Chemistry : Developing the Chemistry of Tröger's base
Sammanfattning : The Tröger’s base framework has been implemented in two different receptors. The first of these receptors, incorporating two 18-crown-6 moities, was used as a host in a binding study together with a sieries of bisammonium salts that yielded different binding constants that were then used as a benchmark to compare different computational methods (Molecular Mechanics (MM) and Density Functional Theory (DFT)) in predicting the correct results where the MM methods proved more effective. LÄS MER
4. Structure and spectroscopy of bio- and nano-materials from first-principles simulations
Sammanfattning : This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on various soft x-ray spectra, ground-state energies and structures of isolated largemolecules, bulk materials, and small molecules in ambient solutions. K-edge near-edge x-ray absorption fine structure (NEXAFS) spectra, x-ray emission spectra, andresonant inelastic x-ray scattering spectra of DNA duplexes have been studied by means oftheoretical calculations at the density functional theory level. LÄS MER
5. Quantum Chemical Modeling of Phosphoesterase Mimics and Chemistry in Confined Spaces
Sammanfattning : In this thesis, density functional theory is employed in the study of two kinds of systems that can be considered to be biomimetic in their own ways. First, three binuclear metal complexes, synthesized by the group of Prof. Ebbe Nordlander, have been investigated. LÄS MER