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dc.contributor.advisorTossell, John Aen_US
dc.contributor.authorZimmermann, Merleen_US
dc.date.accessioned2011-07-06T05:46:22Z
dc.date.available2011-07-06T05:46:22Z
dc.date.issued2010en_US
dc.identifier.urihttp://hdl.handle.net/1903/11490
dc.description.abstractIn this thesis, we present both ab-initio investigation of the series of compounds HgClxy and the charges of each system running x=(0,1,2,3,4) and y=(+2,+1,0,-1,-2). We investigate the energies of formation using Gaussian 03 (G03), a quantum chemistry package. In our calculations, HgCl3-1 was most stable in the gas phase, and HgCl20 the most stable in the polarizable continuum model water-solvated phase. The addition of a solvent layer of H2O molecules did not significantly affect the results. DFT calculations on the series running between HgCl+, through HgCl20, and HgCl3-1 compounds done with the Amsterdam Density Functional (ADF) program from Scientific Computing and Modeling (SCM) yielded absolute Hg NMR shieldings with a Δ of approximately -1000 ppm for each additional atom of Chlorine bonding to the Mercury for the first two additions. We also investigate H3PO4, H3AsO4, and the HClOx acid series with x=(1,2,3,4). We have succeeded in determining pKas with theoretical quality results within 2 kcal/mol of experimental measurement for the majority of the systems examined by use of a discovered linear correlation between experimental and calculated pKa values. Finally, we present our contribution to a joint project involving myo-inositol hexakis phosphate with an experimental group, confirming the observed experimental trends seen in the Raman spectra.en_US
dc.titleA PHYSICAL CHEMIST'S GUIDE TO APPLIED COMPUTATIONAL CHEMISTRY: PRACTICAL CALCULATION OF POLYPROTIC ACID PKA VALUES, MERCURY HALIDES, THIOLS, AND METHYLMERCURY ANALOGUES' STABILITIES AND STRUCTURES, AND RAMAN SPECTRA OF MYO-INOSITOL HEXAKIS PHOSPHATE.en_US
dc.typeDissertationen_US
dc.contributor.publisherDigital Repository at the University of Marylanden_US
dc.contributor.publisherUniversity of Maryland (College Park, Md.)en_US
dc.contributor.departmentChemistryen_US
dc.subject.pqcontrolledChemistryen_US
dc.subject.pquncontrolledab initioen_US
dc.subject.pquncontrolledcomputational chemistryen_US
dc.subject.pquncontrolledmercury halidesen_US
dc.subject.pquncontrolledmethylmercuryen_US
dc.subject.pquncontrolledmyo-inositol hexakis phosphateen_US
dc.subject.pquncontrolledpolyprotic acidsen_US


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