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dc.contributor.advisorDeakyne, Carol A.eng
dc.contributor.authorThomas, Haunanieng
dc.date.issued2011eng
dc.date.submitted2011 Falleng
dc.descriptionTitle from PDF of title page (University of Missouri--Columbia, viewed on May 31, 2012).eng
dc.descriptionThe entire thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file; a non-technical public abstract appears in the public.pdf file.eng
dc.descriptionDissertation adivsor: Prof. Carol A. Deakyneeng
dc.descriptionVita.eng
dc.descriptionIncludes bibliographical references.eng
dc.descriptionDissertations, Academic -- University of Missouri--Columbia -- Chemistry.eng
dc.descriptionPh. D. University of Missouri--Columbia 2011.eng
dc.description"December 2011"eng
dc.description.abstractThe subject of this dissertation is the use of electronic structure calculations to examine and supplement the experimental observations of three different chemical systems. Both ab initio and DFT methods have been employed. The first topic is the study of pyrogallol[4]arene with R-groups R=H and R=phenyl. This macrocycle self-assembles into dimeric and hexameric nanocapsules. Several different structures for the macrocycle and its subunits, their relative energies, and their solvent interactions are examined to better understand the process by which self-assembly of the nanocapsule occurs. The second topic is the study of the addition of H2O and O2 to vanadyl complexes of the form [VOX(NCCH3)]+ where X = F-, Cl-, Br-, I-, and OH-. Changing the identity of X allows the observation of how the electron density on the metal center influences the addition of H2O or O2. The final chapters discuss the high-level quantum chemical calculations performed to study the structure and energetics of isomers of CH2BF on both the singlet and triplet PES. MP2 optimizations were used to identify minima and transition states. A series of CCSD(T) single-point calculations were used to extrapolate to the complete basis set limit.eng
dc.format.extentx, 176 pageseng
dc.identifier.oclc872560483eng
dc.identifier.urihttps://hdl.handle.net/10355/14459
dc.identifier.urihttps://doi.org/10.32469/10355/14459eng
dc.languageEnglisheng
dc.publisherUniversity of Missouri--Columbiaeng
dc.relation.ispartofcollectionUniversity of Missouri--Columbia. Graduate School. Theses and Dissertations.eng
dc.subjectcomputational chemistryeng
dc.subjectvanadium oxide cationseng
dc.subjectnanocapsuleseng
dc.subjectdensity functional theoryeng
dc.titleComputational studies of three chemical systemseng
dc.typeThesiseng
thesis.degree.disciplineChemistry (MU)eng
thesis.degree.grantorUniversity of Missouri--Columbiaeng
thesis.degree.levelDoctoraleng
thesis.degree.namePh. D.eng


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