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Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 34 for “"noncovalent interactions"”.
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Noncovalent Interactions Involving Microsolvated Networks Of Trimethylamine N-Oxide
… is used to interpret the effects of noncovalent interactions by solvation with select hydrogen bond donors such as water, methanol, ethanol and ethylene glycol in the form of slight changes in vibrational frequencies. Spectral shifts in the experimental Raman spectra of interacting …
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Investigations Of Noncovalent Interactions Using Raman Spectroscopy And Electronic Structure Computations
… dissertation research focuses on the effects of noncovalent interactions on vibrational energy levels. Vibrational spectroscopy is a powerful tool for the study of the effects of weak intermolecular interactions such as hydrogen bonding and interactions with the environment, including solvation …
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The Effects Of Noncovalent Interactions Studied By Ultrafast Two-Dimensional Infrared Spectroscopy
Understanding how noncovalent interactions affect dynamics and energetics is essential for predicting and describing chemical reactivity and stability. In this thesis I investigate the impact of noncovalent interactions on two different types of reactive systems: fluxional metal carbonyl complexes …
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Interplay of Transition Metals and Noncovalent Interactions in C–H Activation Catalysis
… several of which are mediated with the help of noncovalent interactions such as hydrogen bonds (HBs). Most reactions share a common catalytic pathway with the formation of a reactive ferryl intermediate which is hard to be characterized experimentally. Computational studies of these enzymes help …
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An Experimental and Computational Study of Noncovalent Interactions in Gas Phase Ion Solvation
… of cluster ions and thereby the intermolecular interactions which govern their structure.
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Noncovalent Interactions Between Alkali Metal Cation And Aza/thia-Crown Macrocycles: Mass Spectrometric Techniques And Theoretical Studies
… of cation-aza-crown and thia-crown ether interactions with alkali metal cations. Infrared multiple photon dissociation (IRMPD) action spectroscopy and energy-resolved collision-induced dissociation (CID) techniques were used in conjunction with theoretical electronic structure calculations …
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Noncovalent adsorption of nucleotides in gold nanoparticle DNA conjugates : bioavailability at the bio-nano interface
… of biomolecules in application environments. Noncovalent interactions of biochemical functional groups with nanostructure surfaces can significantly disrupt biomolecular structure and function. We report a systematic study of the effect of DNA sequence on the binding interaction between gold …
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Fundamental computational investigations of halogen and chalcogen bonding : electronic structure and reactivity.
Noncovalent interactions are well established yet still an active area of research, as they are relevant to molecular structure, molecular recognition, chemical reactivity, and supramolecular chemistry. A major area of study involves interactions driven by electrophilic σ-holes, including, but not …
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Biomimetic models for redox enzyme systems
Supramolecular chemistry involves the study of noncovalent interactions that take place between molecules. A supramolecule or host-guest complex is formed when a noncovalent binding or complexation event occurs between two such molecules. Hydrogen bonds, electrostatics, pi-stacking, hydrophobic …
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Elucidating the Hydration of Biomolecules: An Experimental and Computational Approach
… a better understanding of how competitive noncovalent interactions affect the hydration and structure of flexible biomolecules can be gleaned. By systematically probing inherent gas-phase properties, such as, solvation shell size and occupancy (using K(DFB)m(H2O) n clusters to mimic the …
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Synthesis of Crowded Tolanes: Models for Molecular Recognition
… models to study and quantify the strengths of noncovalent interactions is a major goal of our group. With this goal in mind, we have synthesized octasubstituted diarylacetylenes (tolanes) as potential model systems to measure intramolecular noncovalent interactions. The Stille cross-coupling …
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Folding-Promoted Reactivity and Tunable Structure of Pyridine-Containing M-Phenylene Ethynylene Helical Cavitands
… on the pyridine ring, or in some cases, through noncovalent interactions in the folded helical structure. When the pyridine ring bears a N,N-dimethylamino substituent, the folded structure of the oligomer is shown to promote methylation of the pyridine nitrogen. The lowered energy barrier for …
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The Spectroscopic Characterization Of Newly Developed Emissive Materials And The Effects Of Environment On Their Photophysical Properties
… probe for medical applications. The effects of noncovalent interactions are also investigated on these systems and a benchmark biological molecule trimethylamine N-oxide (TMAO).
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Benzimidazole-Based Fluorophores and Noncovalent Organic Frameworks
… pronounced colorimetric response to anions. Noncovalent organic frameworks are porous materials; their porosity results from noncovalent interactions. The series of perfluorinated precursors was synthesized and crystalized to obtain desired noncovalent organic frameworks. The porous framework …
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Characterization Of Charge Accommodation In Biologically Important Hydrogen-Bonded Clusters
… network. To better understand the role noncovalent interactions have on biologically relevant building blocks in a natural environment, we compare the microhydration of gas phase cluster ions to condensed phase spectra. The accommodation of excess charge plays an essential character in a …
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Bioorthogonal Reagents: Design, Synthesis, and Reactivity
… diazo compounds. This reactivity is a result of noncovalent interactions between the dipole and dipolarophile in the transition state; an n→π* interaction or a hydrogen bond. In addition to its fast reactivity, ABC can be prepared in three steps, and this work introduces a new synthetic route for …
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The Chemistry of Fullerenes, Polymers, and Host/Guest Interactions
… of fullerenes, investigation of host/guest interactions in solution, and the synthesis and characterization of ion containing polymers. The separation and functionalization of fullerenes is a recent and exciting area of research. The separation methods outlined are intended to increase the …
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Investigating structural and stability characteristics of native-like proteins using ion mobility-mass spectrometry (IM-MS) in positive- and negative-ion mode.
… attraction, of native IMS-MS is maintaining the noncovalent interactions responsible for stabilizing the three-dimensional structures of a protein when it is introduced to the gas-phase. By maintaining and investigating a folded protein's gas-phase structure, one can learn the stoichiometry, …
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Electrospray Fundamentals and Non-Covalent Peptide-Lipid Interactions as Studied by Fourier Transform Ion Cyclotron Reonance Mass Spectrometry
… spectrometry (ES-MS) has been employed to study noncovalent associations between lipids and fusion peptides. Detailed binding specificities between selected phospholipids and model fusion peptides were investigated. Strong evidence has been compiled to demonstrate the importance of the initial …
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Hexagonally-Packed Helical Oligo(m-Phenylene Ethynylene) Nanotubules via Structural Modification and Guest Templation
… concerning non-biological oligomers that use noncovalent interactions to collapse into solution-phase and solid-state secondary structures. The helical conformation of a set of ortho-capped oligomers was qualitatively characterized in solution by UV-vis, fluorescence, and 1H NMR spectroscopy, …
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