Curtin University Homepage
  • Library
  • FAQ
    • Log in

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    Associative versus dissociative binding of CO to 4d transition metal trimers: A density functional study

    Access Status
    Fulltext not available
    Authors
    Addicoat, M.
    Buntine, Mark
    Yates, B.
    Metha, G.
    Date
    2008
    Collection
    • Curtin Research Publications
    Type
    Journal Article
    Metadata
    Show full item record
    Abstract

    Density functional calculations were performed to determine equilibrium geometrical structures, transition states and relative energies for M3 clusters (M = Nb, Mo, Tc, Ru, Rh, Pd, Ag) reacting with CO, leading to proposed reaction pathways. For the Nb3, Mo3, and Tc3 clusters, the lowest energy structure correlates to dissociated CO, with the C and O atoms bound on opposite sides of the metal triangle. For all other trimers, the lowest energy structures maintain the CO moiety. In the case of Pd3 and Ag3 the dissociated geometries lie higher in energy than the sum of the separated reactants. In most cases, several multiplicities were found to be similar in energy and for Mo3CO and Pd3CO singlet-triplet minimum energy crossing points were identified. In the case of Rh3CO, minimum energy crossing points for the doublet, quartet, and sextet reaction pathways were determined and compared. The electron densities of pertinent M3CO species were investigated using Natural Bond Order calculations. It was found that the effect of the metal trimer on the energy of the pure p-type π* antibonding orbital of carbon monoxide directly correlates with the occurrence of CO dissociation.

    Citation
    Addicoat, Matthew A. and Buntine, Mark A. and Yates, Brian and Metha, Gregory F. 2008. Associative versus dissociative binding of CO to 4d transition metal trimers: A density functional study. Journal of Computational Chemistry 29 (9): pp. 1497-1506.
    Source Title
    Journal of Computational Chemistry
    URI
    http://hdl.handle.net/20.500.11937/7075
    DOI
    10.1002/jcc.20912

    Related items

    Showing items related by title, author, creator and subject.

    • Thermal and phase stability of nano-layered ceramics – M[subscript]n[subscript]+[subscript]1AX[subscript]n phases
      Pang, Wei Kong (2010)
      M[subscript]n[subscript]+[subscript]1AX[subscript]n (M: early transition metal, A: group-A element, X: carbon or nitrogen, n: an integer between 1-3) phases are a group of newly developed materials with the advantages of ...
    • Born-Haber-Fajans Cycle Generalized: Linear Energy Relation between Molecules, Crystals, and Metals
      Glasser, Leslie; Von Szentpaly, L. (2006)
      Classical procedures to calculate ion-based lattice potential energies (UPOT) assume formal integral charges on the structural units; consequently, poor results are anticipated when significant covalency is present. To ...
    • Occurrence of radical and nonradical pathways from carbocatalysts for aqueous and nonaqueous catalytic oxidation
      Duan, X.; Ao, Z.; Zhou, L.; Sun, Hongqi; Wang, G.; Wang, S. (2016)
      © 2016 Elsevier B.V. Metal-free activation of superoxides provides an efficient and environmentally benign strategy for heterogeneous catalytic oxidation. In this study, nanocarbons with varying carbon-conjugation structures ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorsTitlesSubjectsDocument TypesThis CollectionIssue DateAuthorsTitlesSubjectsDocument Types

    My Account

    Log in

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Connect with Curtin

    • 
    • 
    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Send FeedbackContact Us
    DSpace software copyright © 2002-2015  DuraSpace