• Login
    View Item 
    •   Home
    • Theses & Dissertations
    • 2017 - Mines Theses & Dissertations
    • View Item
    •   Home
    • Theses & Dissertations
    • 2017 - Mines Theses & Dissertations
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of Mines RepositoryCommunitiesPublication DateAuthorsTitlesSubjectsThis CollectionPublication DateAuthorsTitlesSubjects

    My Account

    Login

    Mines Links

    Arthur Lakes LibraryColorado School of Mines

    Statistics

    Display Statistics

    Visualizing the evolution of charge density in fulvene bond torsion: a bond bundle case study

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    Goss_mines_0052N_11415.pdf
    Size:
    590.1Kb
    Format:
    PDF
    Download
    Author
    Goss, Jordan
    Advisor
    Eberhart, Mark E.
    Date issued
    2017
    
    Metadata
    Show full item record
    URI
    https://hdl.handle.net/11124/172041
    Abstract
    The 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.
    Rights
    Copyright of the original work is retained by the author.
    Collections
    2017 - Mines Theses & Dissertations

    entitlement

     
    DSpace software (copyright © 2002 - 2023)  DuraSpace
    Quick Guide | Contact Us
    Open Repository is a service operated by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.