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dc.contributor.advisorEberhart, Mark E.
dc.contributor.authorGoss, Jordan
dc.date.accessioned2018-01-11T16:39:43Z
dc.date.accessioned2022-02-03T12:59:29Z
dc.date.available2018-01-11T16:39:43Z
dc.date.available2022-02-03T12:59:29Z
dc.date.issued2017
dc.identifierGoss_mines_0052N_11415.pdf
dc.identifierT 8416
dc.identifier.urihttps://hdl.handle.net/11124/172041
dc.descriptionIncludes bibliographical references.
dc.description2017 Fall.
dc.description.abstractThe chemical bond is a central concept of many sciences, but there is no unified consensus as to the physical representation of a bond, or how this representation relates to a bond’s properties. A variety of bonding models have been proposed, each different in its explanation and prediction of chemical properties. Quantum theory of atoms in molecules (QTAIM) aims to encompass a well-rounded approach applicable to many areas of molecular studies. The QTAIM bonding model uses the topology of the electron charge density (ρ(r)) and defines bonding interactions as one-dimensional ridges of (r)—known as bond paths. As with any bonding model, there are instances where its predictions do not provide a full picture. For example, a 1D bond path does not accurately describe properties of interest, such as an accounting of the energy barrier to bond torsion. A bond bundle analysis case study presented in this thesis analyzes the π-bond rotation in a computational benchmark molecule, fulvene. This methodology is an extension of QTAIM and illustrates the applicability of charge density based methods to bonding. We demonstrate the bond bundle can capture the same type of chemical information as valence bond or molecular orbital theories. The bond bundle accurately represents the transition from double to single bond character in fulvene by qualitative and quantitative observation of the evolution in size and shape of the bond bundle.
dc.format.mediumborn digital
dc.format.mediummasters theses
dc.languageEnglish
dc.language.isoeng
dc.publisherColorado School of Mines. Arthur Lakes Library
dc.relation.ispartof2017 - Mines Theses & Dissertations
dc.rightsCopyright of the original work is retained by the author.
dc.titleVisualizing the evolution of charge density in fulvene bond torsion: a bond bundle case study
dc.typeText
dc.contributor.committeememberVyas, Shubham
dc.contributor.committeememberCaster, Allison G.
thesis.degree.nameMaster of Science (M.S.)
thesis.degree.levelMasters
thesis.degree.disciplineChemistry
thesis.degree.grantorColorado School of Mines


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