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dc.contributor.advisorAshbrook, Sharon E.
dc.contributor.authorCarnevale, Diego
dc.coverage.spatial283en_US
dc.date.accessioned2010-11-17T15:40:51Z
dc.date.available2010-11-17T15:40:51Z
dc.date.issued2010
dc.identifieruk.bl.ethos.552469 
dc.identifier.urihttps://hdl.handle.net/10023/1349
dc.description.abstractNuclear Magnetic Resonance (NMR) and computational methods increasingly play a predominant and indispensable role in modern chemical research. The insights into the local nuclear environment that NMR can provide is unique information which allows the structural characterization of novel materials, as well as the understanding and explanation of their relevant properties on an atomic scale. Computational methods, on the other hand, can be used to support experimental findings, providing a rigorous theoretical basis. Furthermore, when more complex chemical systems are considered, calculations can prove to be invaluable for the interpretation of experimental data and often allow an otherwise impossible spectral assignment. This thesis presents a series of studies in which NMR spectroscopy, in combination with computational methods, is utilized to investigate a variety of chemical systems both in solution and the solid state. An overview of the thesis and experimental and computational details are given in Chapter 1. In Chapter 2, the quantum mechanical basis necessary for the description of the NMR phenomenon is presented. Chapter 3 explores the main experimental techniques employed routinely for the acquisition of NMR spectra in both solution and the solid state. Chapter 4 describes the main features of density functional theory (DFT) and its implementation in computational methods for the calculation of relevant NMR parameters. Chapter 5 reports an experimental solution-phase NMR study and a parallel computational investigation of the poly(CTFE-co-EVE) fluoropolymer. In Chapter 6, the combination of [superscript(14/15)]N solution-phase NMR techniques and DFT methods for the study of alkylammonium cationic templates used in the synthesis of microporous materials is presented. The characterization of a boroxoaromatic compound in the solid state and the study of its reactivity are described in Chapter 7. In Chapter 8, two experimental NMR methods for the study of the anisotropic chemical shift interaction in the solid state are compared and used to characterize a range of materials. Cross-polarization and nutation of quadrupolar nuclei are computationally investigated under both static and spinning conditions in Chapter 9. A general conclusion and a summary are given in Chapter 10.en_US
dc.language.isoenen_US
dc.publisherUniversity of St Andrews
dc.rightsCreative Commons Attribution 3.0 Unported
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.subjectSolid-state NMR spectroscopyen_US
dc.subjectDFT methodsen_US
dc.subject.lccQD96.N8C28
dc.subject.lcshNuclear magnetic resonance spectroscopyen_US
dc.subject.lcshSolid state chemistryen_US
dc.subject.lcshDensity functionalsen_US
dc.titleNuclear magnetic resonance spectroscopy and computational methods for the characterization of materials in solution and the solid stateen_US
dc.typeThesisen_US
dc.type.qualificationlevelDoctoralen_US
dc.type.qualificationnamePhD Doctor of Philosophyen_US
dc.publisher.institutionThe University of St Andrewsen_US


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Creative Commons Attribution 3.0 Unported
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