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 “"solvation effects"”.
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Random search conformational analysis of piperazine and piperadine analogs of GBR12909 : implicit aqueous solvation effects
… for the simple implicit solvent model used here, solvation does not significantly affect the location of the conformational minima for either of the two analogs investigated. With the MMIFF94 model, some of the conformational energy minima were found in a narrower range of torsional angle space in …
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Characterization of Local field effect in organic film using pressure technique
… a pressure probing technique for studying the effects of local dielectric changes on the excitonic energy levels in amorphous organic thin films for optoelectronic device applications. Compression of organic films causes a decrease in intermolecular spacing and, through solvation effects, …
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Part One: Extensions of the E and C Equation. Part Two: Measurements of Dielectric Relaxation in Strontium Doped Lanthanum Orthoferrites Using Dielectric Time Domain Spectroscopy
… between the Kamlet-Taft $\beta$-$\pi\sp\*$ solvation approach and the E and C equation are investigated. The breakup of solvation effects into nonspecific ($\pi\sp\*$) and specific Lewis base interactions ($\beta$) is found to be consistent with the E and C approach. The $\beta$ parameter is …
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ΜΕΛΕΤΗ ΤΩΝ ΠΟΛΥΜΕΡΩΝ ΕΥΡΙΣΚΟΜΕΝΩΝ ΕΝ ΔΙΑΛΥΣΕΙ ΕΝΤΟΣ ΔΥΟ ΜΕΡΙΚΩΣ ΑΝΑΜΙΓΝΥΟΜΕΝΩΝ ΥΓΡΩΝ ΘΟΛΟΜΕΤΡΙΚΑ ΚΑΙ ΙΞΩΔΟΜΕΤΡΙΚΑ ΑΠΟΤΕΛΕΣΜΑΤΑ
… THE CRITICAL REGIONLEADS, THROUGH PREFERENTIAL SOLVATION EFFECTS, TO A DRAMATIC INCREASE OF THE CORRELATION LENGTH Ξ OF THE BINARY LIQUID SYSTEM.
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Investigations Of Noncovalent Interactions Using Raman Spectroscopy And Electronic Structure Computations
This 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 …
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Probing the Impact of Solvent on Lewis Acid Catalysis via Fluorescent Lewis Adducts
… Herein, we evaluate the impact of solvent effects on the Fluorescent Lewis Adduct (FLA) method using a series of representative Lewis acids. The solution-state nature of the FLA method offers the ability to correlate Lewis Acid Units (LAUs) obtained from the FLA measurement with reactivity. …
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Efficient Biomolecular Computations Towards Applications in Drug Discovery
… by the accuracy of the treatment of complex solvation effects in target biomolecules surrounded by water. The implicit solvent model – which treats solvent as a continuum with the dielectric and non-polar properties of water – offers a good balance between accuracy and speed. Simple and …
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New perspectives on ab initio calculation and physical insights gained through linkage to continuum theories
… in long silicon nanowires, where we examine the effects on electrical and mechanical properties; (ii) the calculation of solvation effects based on ab initio dielectric models, where we derive the dielectric treatment as a coarse-grained molecular description, apply our method to the hydrolysis …
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A comprehensive solvation theory for colloidal forces with application to both neutral and charged systems
… for calculating potentials of mean force (or solvation potentials) with McMillian-Mayer theory. Furthermore, combined density functional theory and simulation methods were developed to study solvation transitions and crystallization in neutral solvation controlled systems. These calculations …
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Aggregation Effects on the Rheological, Sedimentation, and Drying Behavior of Colloidal Silica Suspensions
Aggregation effects on the properties of aqueous and nonaqueous colloidal silica (SiO$\sb2)$ suspensions were investigated via a combination of theoretical modeling of interparticle interactions and experimental studies of their rheological (shear and compressive), sedimentation, and drying …
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Developing predictive tools for solvent effects on thermodynamics and kinetics
… phase equilibria. Accurate prediction of solvent effects is thus crucial to the design and optimization of chemical processes and the construction of liquid phase kinetic models. Ab initio methods such as quantum chemistry can be used to compute solvation effects, but a high computational cost …
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The stereochemistry of selected supramolecular complexes of cucurbiturils and the effect of homogeneous equilibria and electron transfer of the guest
… and hydrophobicity of pyrylium substituents, solvation effects, and size and flexibility of the hosts"--Abstract, page iv.
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Characterizing the Vibrational Spectra of Hydrogen Bonded Systems with Molecular Dynamics Simulations and Quantum Chemical Methods
… along the trajectory. Rudimentary explicit solvation effects were explored for C<sub>2</sub>O<sub>4</sub>H<sup>-</sup> and Coupled Cluster PES scans were performed to support all results. A combination band of O-H and C-H in-plane bending was found in the H<sup>+</sup> transfer region for …
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N9 Alkylation and Glycosylation of Purines; A Practical Synthesis of 2-Chloro-2'-deoxyadenosine
… of alkylation mainly results from steric effects due to the coplanar conformation of the two linked heterocyclic rings governed by conjugation. Several of the obtained acyclic derivatives showed antiviral and antitumor activities.</p> <p>(c) Glycosylation of purine derivatives with …
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An empirical potential for hydrogen bond energies determination of the orientation of anthracene molecules in the unit cell by means of a refractivity method: some ab initio calculations involving acetonitrile exchange reaction
… mechanism among the three considered. However, solvation effects were neglected in the calculations and these effects could play a major role in the choice of mechanisms. Simple calculations based on Boltzmann distribution of precursor concentrations and the Arrhenius law show that Walden …
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Acqua: solvente elettivo in Organocatalisi e Biocatalisi
… (Tinv) at 53 ° C, which denotes the presence of solvation effects by water. A pH-dependent study allowed to identify two different reaction mechanisms, and in the case of O(TBS)-L-proline, to ensure the formation of an enaminic species, as a keyelement in the stereoselective process. Moreover, it …
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Multiscale development of electrochemical separations: from molecular design of redox-moieties to interfacial characterization and process simulation
Pressing separations challenges, such as the recovery of critical materials from low-grade sources, the environmental remediation of trace pollutants from water, and the improvement of downstream separations in chemical manufacturing, highlight the need for novel approaches with lower energy …
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Enzyme-Catalyzed Phosphoryl Transfer Reactions: Energetics of Transition States and Vanadate Analogues in Aqueous Solution
… structural and electronic analogue of phosphate. Solvation effects are significant contributors to the reaction free energies and activation barriers of organic phosphate hydrolysis reactions. The methanolysis of dimethyl phosphate (DMP) and dimethyl vanadate (DMV) as well as acetyl phosphate …
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Aspects of the mechanisms of alkaline hydrolysis of amino acid esters
… to the E form, with consequent changes in solvation and ΔS˚ • The results of N-methylation reinforce the need for ΔH˚ and ΔS˚ values if structural effects on pK_a^T values are to be understood. In going from 4-AB Me·HCI to its N, N-dimethyl analogue, pK_a^T falls. Inductive effects predict …