• Login
    View Item 
    •   NWU-IR Home
    • Research Output
    • Faculty of Natural and Agricultural Sciences
    • View Item
    •   NWU-IR Home
    • Research Output
    • Faculty of Natural and Agricultural Sciences
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    MP2, DFT and DFT–D study of the dimers of diazanaphthalenes: a comparative study of their structures, stabilisation and binding energies

    Thumbnail
    Date
    2014
    Author
    Kabanda, Mwombeki Mwadham
    Ebenso, Eno Effiong
    Metadata
    Show full item record
    Abstract
    Diazanaphthalenes (DAPs) are a broad class of N-heteroaromatic compounds with several technological and biological applications. Some of these applications are attributed to the ability of DAP molecules to form associated dimers through non-covalent interactions. A study of the types and strength of the interactions involved is crucial for understanding the preferred geometries and energetics of the dimers. In this study, the dimers of five DAPs are investigated by means of Møller–Plesset second order perturbation theory, hybrid meta-GGA [density functional theory methods (DFT): DFT/MPWB1K, DFT/M05-2X and DFT/M06-2X] and DFT dispersion-corrected (DFT-D/ωB97XD) methods to elucidate their dimers' preferred geometries, relative energies and nature of the interactions between monomer units. The results indicate that the monomer units of the dimers are held by either intermolecular hydrogen bonds or π…π stacking interactions, and that the preferred dimers are those in which the monomer units interact through π…π stacking interactions. A comparison across structures suggests that the position of the N atom in the ring has significant role in determining the relative energy and binding strength of the dimers. A comparison among the different methods utilised for the study indicates that DFT/M06-2X method provides binding energies that are close to those of DFT-CCSD(T) correction scheme and could therefore be considered as the best method for describing the binding properties of DAP dimers.
    URI
    http://hdl.handle.net/10394/18195
    http://dx.doi.org/10.1080/08927022.2013.852191
    Collections
    • Faculty of Natural and Agricultural Sciences [4855]

    Copyright © North-West University
    Contact Us | Send Feedback
    Theme by 
    Atmire NV
     

     

    Browse

    All of NWU-IR Communities & CollectionsBy Issue DateAuthorsTitlesSubjectsAdvisor/SupervisorThesis TypeThis CollectionBy Issue DateAuthorsTitlesSubjectsAdvisor/SupervisorThesis Type

    My Account

    LoginRegister

    Copyright © North-West University
    Contact Us | Send Feedback
    Theme by 
    Atmire NV