Global ETD Search
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 19 of 19 for “"hydrogen-bonding interaction"”.
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Probing the Hydrogen Bonding Interaction at the Gas-Surface Interface using Dispersion Corrected Density Functional Theory
he interactions of the chemical warfare agent sulfur mustard with amorphous silica were investigated using electronic structure calculations. In this thesis, the binding energies of sulfur mustard and mimic species used in the laboratory were calculated using density functional theory and fully ab …
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Rigorous Studies of the Electronic Structures of Molecules and Molecular Complexes. Electron Correlation Effects in the Hydrogen Bonding of Small Dimeric Systems (Hydrogen Fluoride, Carbon Monoxide, Nitrogen, Hydrogen Cyanide)
… correlation in the weakly interacting dimers of hydrogen fluoride with the nitrogen molecule, carbon monoxide and hydrogen cyanide are presented. While linear equilibrium structures are found for these complexes, an attempt is made to elucidate their vibrationally averaged structures. It is found …
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Selective Targeting of RNA With Small Molecules: Design and Synthesis of Ligands for Selective Binding to RNA Bulges and Hairpin Loops
… donor-acceptor relationship to have a selective hydrogen bonding interaction with guanine. An effort was undertaken to combine these two disparate types of binding to enhance the overall selectivity of the ligand. The resulting compounds extended the methodology for binding to hairpin loops, and …
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Novel Rubber Nanocomposites with Adaptable Mechanical Properties
… of new elastomer nanocomposites by hydrogen bonding interaction between reinforcing agents and the rubber matrix. On one hand it was expected that the filler agglomeration is reduced, and on the other hand this specific interaction further enhances the mechanical properties of these …
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Oxidative additions of amides to an iridium(I) metal center
… PhC(O)HN)IrH(PMe3)3CI which is stabilized by a hydrogen bonding interaction with one equivalent of excess benzamide. All attempts to isolate the organometallic failed as the organometallic degraded quickly in the absence of amide. FTIR experiments indicated a significant hydrogen bonding …
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Folding-Promoted Reactivity and Tunable Structure of Pyridine-Containing M-Phenylene Ethynylene Helical Cavitands
In one study, a hydrogen bonding interaction between adjacent monomer units is shown to stabilize the folded conformation of a PE oligomer. Subsequent studies focus on the incorporation of pyridine rings into the chain sequence. The pKa value of the pyridine nitrogen can be modulated either by …
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A hydrogen bonding ortho-directing effect for the iridium catalyzed borylation of NH(t-BOC) aromatics
… borylation. The NH(t-Boc) group operates by a hydrogen bonding interaction between the N-H and catalyst. This unique effect was examined for a range of aromatic substructures. Introductory attempts at improving selectivity involved increasing N-H acidity and a ligand screen. The obtained …
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Mutational studies in the dNTP binding pocket of human immunodeficiency virus type 1 reverse transcriptase
… RT stabilizes the side chain of Tyr 183 via hydrogen bonding interaction between 0(H) of Y1 83 and CO of Q91 (Harris et al., BIOCHEMISTRY 37: 9630, 1998). In an attempt to understand the function of Gln 91 in the catalytic mechanism, mutants of this residue (Gln91 - -> Ala and Gln91 - ->Asn) …
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Polymer and carbon nanotube materials for chemical sensors and organic electronics
… methyl ester (PCBM), resulting from the strong hydrogen bonding interaction. Further X-ray diffraction studies of the polymers and their mixtures with PCBM demonstrate that the HFIP substitution prevents clean phase separation between the polythiophene and the PCBM. These results together prove …
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Vibrational spectroscopy studies of interdiffusion in polymer laminates and diffusion of water into polymer membranes.
… have been examined, with a view to studying the hydrogen bonding interaction between the alcohol and ester groups of PVOH and PMMA layers. It has been found that v(C=O) band shows no apparent frequency shift due to hydrogen bonding. However, considerable broadening of the v(C=O) band has been …
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Controlling Site-Selectivity in Palladium-Catalysed Cross-Coupling Reactions using Non-Covalent Interactions Between Ligand and Substrate
… cross-coupling reactions by using a non-covalent interaction between a ligand and substrate. A library of phosphine ligands were synthesised that incorporate an anionic or hydrogen bond acceptor group. They were first evaluated in the Mizoroki-Heck reaction with alkenes that bear a complementary …
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A Study of Polymer-Small Molecule Interactions for Solid-Liquid Two Phase Partitioning Bioreactors With Emphasis on the Bioproduction of 2-Phenylethanol
… polymer properties that may be important to the interaction between polymers and target compounds for selected biotransformation molecules including 2-phenylethanol, cis-1,3-indandiol, iso-butanol, succinic acid and 3-hydroxybutyrolactone. Furthermore, the biotransformation from L-phenylalanine …
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Layer-by-layer carbon nanotube electrodes for flexible chemical sensor and energy storage applications
… to enhance sensitivity toward DMMP via hydrogen bonding interaction, resulting in an up to 3-fold increase in sensing response. Chemiresistive sensors based on the engineered textiles displayed reversible responses and detection limits for DMMP as low as 10 ppb in the aqueous phase and 5 …
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Ethoxylated amine surfactants as model additives for engine friction reduction
… a well-defined global energy minimum, due to the hydrogen-bonding interaction of E1812 headgroups, AcOH, and native dissolved water, as well as the formation of trialkylammonium acetate salt. Chapter 5 investigates the adsorption of E1812 at the hematite/dodecane interface under static conditions, …
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Synthesis and characterization of ammonium ionenes containing hydrogen bonding functionalities
… control over charge density. Non-covalent interactions including nucleobase hydrogen bonding and electrostatics were studied in ammonium ionenes. The non-covalent interactions are expected to increase the effective molecular weight of polymeric precursors and induce microphase separation …
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Chiral Separations on HPLC Derivatized Polysaccharide CSPs: Temperature, Mobile Phase and Chiral Recognition Mechanism Studies
… acids on both CSPs is mainly dependent on the hydrogen bonding interaction between the acid proton of the carboxyl moiety of the analyte and the carbonyl oxygen of the carbamate moiety of the CSP. The chiral recognition mechanism for Chiralpak AD involves: (1) the formation of transient …
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Novel Biomimetic Polymeric Nanoconjugates as Drug Delivery Carriers for Poorly Soluble Drugs
… analysis revealed electrostatic, hydrophobic and hydrogen bonding interaction between solubilized ibuprofen and the cationic polymers (DEAE-Dextran and chitosan) to form a new product (an amide). Polymer-polymer complexation also occurred between DEAE-Dextran and gellan as well as chitosan and …
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Synthetic investigations of molybdenum pyrrolide and related complexes
… revealed that the un-metalated pyrrole arm has a hydrogen bonding interaction with nitride ligand. Similarly, reaction of Mo(NMe2)4 with H3[ArF3TPA] yields Mo(NMe2)2-K3C[ArF3TPA] (3). Reaction of M(NMe 2)4 (M = Zr or Hf) with H3[ArF3TPA] results in the full metalation of the ligand to yield …
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Interpretation of Infrared and Raman Spectra Using Driven Molecular Dynamics Method
<p>In this computational work, vibrational infrared and Raman spectra of small size gas-phase molecules and complexes are studied using molecular dynamics (MD) method. Additionally, polarizability driven molecular dynamics method is employed to assign prominent vibrational modes beyond the …