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dc.contributor.advisorDeakyne, Carol A.eng
dc.contributor.authorCorum, Aaron K.eng
dc.date.issued2005eng
dc.date.submitted2005 Summereng
dc.descriptionThe entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file.eng
dc.descriptionTitle from title screen of research.pdf file viewed on (July 13, 2006)eng
dc.descriptionIncludes bibliographical references.eng
dc.descriptionThesis (M.S.) University of Missouri-Columbia 2005.eng
dc.descriptionDissertations, Academic -- University of Missouri--Columbia -- Chemistry.eng
dc.description.abstract[B, C, F, H₂] and [B, N, O, H₂] have been investigated via high level ab initio calculations. Both cyclic and acyclic connectivities have been examined for the singlet state. Chemical intuition suggests a ketene-like structure for each system, with the general form H₂XBY, where X = C or N and Y = F or O. The calculations yield a variety of possible structures for these species, including both cyclic and the expected acyclic, hydrogen-bonded and fluorine-bridged. Eight minima have been located for [B, C, F, H₂] at both calculational levels. Fifteen minima have been located for [B, N, O, H₂]. Barriers to the rearrangements between isomers in the [B, C, F, H₂] system have also been evaluated. AIM and NBO analyses have been carried out to gain an understanding of the bonding in the various isomeric forms of [B, C, F, H₂] and [B, N, O, H₂].eng
dc.identifier.merlinb55878520eng
dc.identifier.urihttp://hdl.handle.net/10355/4303
dc.languageEnglisheng
dc.publisherUniversity of Missouri--Columbiaeng
dc.relation.ispartofcommunityUniversity of Missouri--Columbia. Graduate School. Theses and Dissertationseng
dc.subject.lcshConduction electronseng
dc.subject.lcshBoroneng
dc.titleSixteen valence-electron species containing boron: structural diversity aboundseng
dc.typeThesiseng
thesis.degree.disciplineChemistry (MU)eng
thesis.degree.grantorUniversity of Missouri--Columbiaeng
thesis.degree.levelMasterseng
thesis.degree.nameM.S.eng


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