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Showing 1 to 20 of 72 for “"ion pair"”.
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Calix[4]pyrrole-based ion pair receptors
Compared with simple ion receptors, ion pair receptors display significantly enhanced affinity to ions through allosteric effects and additional electrostatic interactions between the bound ions, as well as host-guest interactions. Taken in concert, these necessarily permit a higher level of …
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Electron-Ion Pair Production and Decay in Two-Step Photoionized Cesium Vapors
Made available in DSpace on 2014-12-12T20:54:50Z (GMT). No. of bitstreams: 1 7820991.pdf: 1973239 bytes, checksum: 8221f9d29ac1a66279c771d1b3198ab1 (MD5) Previous issue date: 1978
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Ion-pair based Molecular Imprinted Polymers for bioanalysis and sustainable use of organocatalysts
This thesis presents the development and application of ion-pair functional monomers as a new concept in stoichiometric molecular imprinting, as well as a proof-of-concept application of urea and thiourea based monomers in the development of an assay of thyroxine in patient blood samples. …
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Field-mediated ring-expansion isomerization of cyclic hydrocarbons in ion-pair complexes: a computational study
M-mol-X insertion complexes (M=alkali, mol=molecule, X=halide) are highly polar systems that offer a wide array of potential applications spanning light-matter interactions, optics, energy storage, transmembrane ion-pair transport, and molecular interactions. In this thesis, we used ab initio …
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Biophysical Analyses of Intermolecular Ion-Pairs in Protein-DNA Complexes
… processes, one of the most fundamental interactions is the formation of the ion pair. In protein-DNA complexes, ion pairs form between basic side chains, such as lysine and arginine, and the phosphate backbone of DNA. Moreover, ion pairs are found in dynamic equilibrium between two major states. …
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Ion-molecule reaction mass spectrometry and vacuum-ultraviolet negative photoion spectroscopy
… polyatomic molecules in the gas phase. Selected ion flow tube mass spectrometry has been used to study the reactions of cations and anions with ethene, monofluoroethene, 1,1-difluoroethene, trifluoroethene and tetrafluoroethene. Calculated collisional reaction rate coefficients are compared to …
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Computational Studies of Protonated Cyclic Ethers and Benzylic Organolithium Compounds
… as reactive intermediates. Gas-phase calculations studying the structure and ring-opening energetics of protonated ethylene oxide, propylene oxide and 2-methyl-1,2-epoxypropane were performed at the B3LYP and MP2 levels (both with the 6-311++G** basis set). Structural analyses were performed …
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Photochemistry of cyclopentadienyliron(II) arene complexes and tetraorganoborate salts
The photodearylation mechanism of (CpFe(ArH)) $\sp{+}$X$\sp{-}$ was studied. Irradiation of either the free ion or the ion pair in solution containing benzonitrile (PhCN) leads to a loss of the arene ligand and formation of a tris-nitrile complex ( (CpFe(PhCN)$\sb3\rbrack\sp{+}$). Two important …
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Studies of Highly Polar Atomic and Molecular Systems: Quantum Dynamics and the Route to Experimental Investigations
Theoretical investigation of the dynamics of adiabatic quantum mechanics in two different, highly polar systems has been made. The systems were chosen for their fundamental scientific interest, as they represent atoms and molecules with exaggerated properties, as well as ease of experimental study …
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Modelling of molecule-inside-dipole complexes: through- vs. around-molecule ion transfer
This thesis explores computationally complexes of both polar (Tetraoxane/Pentaoxecane) and nonpolar (Cyclooctane) molecules with the Li-F ion pair, having potential applications in light-matter interactions, transmembrane ion-pair transport, and energy storage. Structures and stabilities, charge …
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Prediction of electrolyte solution properties using a combined Debye-Huckel, association and solvation model
… model that estimates individual and mean ionic activity coefficients in the NaCl-NaOH-HCl-H₂O system at 25°C. This extra thermodynamic model incorporates long-range electrostatic ion-ion interaction (Debye- Hückel effects), short-range ion-ion interactions (ion association), and …
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Studies of Nucleophilic Substitution at Neutral Nitrogen
The mechanism of nucleophilic substitution at a formally neutral nitrogen has been investigated. The two limiting mechanisms are a concerted reaction in which the transition state has the nucleophile and leaving group associated with nitrogen and an ionization process involving the initial …
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Measurement of energy absorption and ionization in carbon for betatron radiation
The investigation to be discussed in this thesis employs essentially the same method and apparatus as was used by Bernier in his earlier measurements of the energy required to produce an ion pair in air for Co60 radiation (Bernier 1956). Only slight modifications of the experimental procedure were …
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Dithioated Phosphates in DNA Duplex Thermodynamics and Protein-DNA Interactions
… at both non-bridging phosphoryl oxygen positions. As an achiral chemical modification of the internucleotide linkage it imparts altered biophysical properties to the phosphate moiety, but still retains normal DNA characteristics such as the ability to form duplexes with complementary strands …
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Ion Pairing in Aqueous Metal Sulfates and Platinum Group Metal Ammonium Solutions
The structure and dynamics of ions and ion pairs in solution play an integral part in several biological and chemical processes. Historically the calculation of ion pair association constants from computer simulations has been complicated due to the difficulty in validating metal ion force fields …
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Electron transfer in cyanine borate ion pairs
The ions chosen for our electron transfer studies are cyanine dye acceptors and tetraarylborate donors (see below for representative examples). The two ions are dissolved in a nonpolar solvent to assure a contact ion pair structure. The cyanine is then irradiated, and this induces the electron …
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Computer Simulation of Ion-Induced Nucleation in the Presence of Single Ions and Ion Pairs
… their importance, the mechanisms of their formation are still poorly understood. Ion-induced nucleation may play a role in the process, but details are lacking about how the nucleation rate depends on the size, charge, and number of ions in the cluster. In order to better understand the role that …
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Part One: Investigation of the Immunogenicity of a Spin Label Probe. Part Two: An Electron Paramagnetic Resonance Study of Dinitrophenyl-Binding Myelomas and Hybridomas Using Spin Labelled Probes
… was used to quantitate the substitution of the spin probe on BSA, and results indicated the spin probe was leaching from the carrier. Epr studies confirmed the leaching phenomenum. Formation of an ammonium carboxylate ion pair was proposed rather than the anticipated amide bond.
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