Search for dissertations about: "supramolecular"
Showing result 16 - 20 of 80 swedish dissertations containing the word supramolecular.
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16. Synthesis and evaluation of bicyclic 1,3-diols (BODOLs) as ligands for asymmetric catalysis
Abstract : Several ligands based upon 2-substituted bicyclic[2.2.2]octane-2,6-diols (BODOLs) were synthesized and evaluated in two catalytic reactions: I) the Ti(IV)-mediated catecholborane asymmetric reduction of prochiral ketones and II) as catalysts in the asymmetric addition of diethylzinc to aromatic aldehydes. READ MORE
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17. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures
Abstract : The computational prediction of complex molecular behaviors is an essen- tial component of modern chemistry, as it provides a faster and more cost- effective way to explore molecular interactions that may be difficult or even impossible to study experimentally. Molecular dynamics (MD) simulations of- ten serve as a valuable tool for such predictions; however, their accuracy is inherently dependent on the force field (FF) parameters employed. READ MORE
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18. NMR Investigations of Host-Guest Complexes and Their Dynamic Properties
Abstract : 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. READ MORE
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19. Quantum Chemical Modeling of Phosphoesterase Mimics and Chemistry in Confined Spaces
Abstract : 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. READ MORE
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20. Improving Tröger's Base Chemistry : Developing the Chemistry of Tröger's base
Abstract : 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. READ MORE
