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Showing 1 to 11 of 11 for “"Solute-solvent interactions"”.
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Solute-Solvent Interactions of Metal Chlorides in Alkali-Metal Tetrachloroaluminates via Gas Chromatography
Made available in DSpace on 2014-12-09T17:36:17Z (GMT). No. of bitstreams: 1 6910846.pdf: 2799257 bytes, checksum: 9057165ce352c7f11198f1b621e33582 (MD5) Previous issue date: 1968
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Chlorine-38 for chlorine substitution in geometric and diastereomeric compounds: mechanism and stereochemistry
In order to determine how solvents control the stereochemical course of the hot substitution reactions, the stereochemistry of the energetic ³⁸Cl for Cl was studied in diastereomeric 1,2-dichloro-1,2-difluoroethane and the geometric isomers of 1,2-dichlorohexa-fluorocyclobutane. In each system, the …
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Intermolecular interactions in supercritical fluid solutions from fluorescence spectroscopy
… solubilities, synergistic effects of mixed solutes, and entrainer effects, may be explained by a region around the solute that has a higher density than the bulk. We present a new technique to investigae SCF's using fluorescence spectroscopy to probe the local interactions. In contrast to …
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Advances in Computational Solvation Thermodynamics
… a coupling parameter λ modulates solute-solvent interactions to simulate an insertion process, and multiple lengthy simulations at a fixed λ value are typically required for free energy calculations to converge; entropy and enthalpy decompositions generally take 10-100 times …
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Femtosecond Laser Interactions In The Condensed Phase: Application to Transient Absorption and Materials Processing
… 60 fs was determined. The slower ESIPT in this solvent is attributed to the greater strength of the solute-solvent interactions. The influence of substituents in the 4' position of the phenyl ring of 3-hydroxyflavone has also been investigated and we observe unusual behaviour for a cyano …
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Remaining Unperturbed by the Vibrational Response: Probing Vibrational Coupling, Relaxation, and Solvent Effects with 2D IR Spectroscopy
… energy flow, structural determination, and solute-solvent interactions. A major focus of the research projects covered in this work will be on Intramolecular Vibrational Energy Redistribution (IVR) on two key systems. The first feature aromatic compounds that incorporate a heavy atom …
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Effect of column temperature on elution order in gas chromatography
… effects. This can only occur when different solute/solvent interactions are present. This work is an attempt to predict when peak inversion should occur based on the Van Hoff's plot. Experimental result are presented that confirm the prediction.
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Computational Modelling of Nanoscale Interactions for Nanophotonics and Biosensing
… section, we develop a model to investigate solvent effects on the polarizability of Ångstrom-sized amino acids. Molecular polarizability serves as a molecular fingerprint that is encoded in the biosensor signals. Our model builds on existing methods in density functional theory to calculate …
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SEMICLASSICAL MOLECULAR DYNAMICS OF ADIABATIC AND NONADIABATIC PROCESSES
… very intriguing study case where the modeling of solute-solvent interactions is essential for the correct reproducibility of the experimentally observed spectroscopic behav- ior. Finally, in Chapter 6 applications of the novel time-averaged semiclassical approach to nonadiabatic vibronic …
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Structure and Reactivity in Nanostructured Ionic Solvents
Deep eutectic solvents (DESs) are low melting mixtures, often prepared from a hydrogen bond acceptor (HBA) salt and a molecular hydrogen bond donor (HBD) at a specific molar ratio. These unique solvents are of increasing research interest due to their potential for simple, 100% atom economical …