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    Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface

    Access Status
    Fulltext not available
    Authors
    Sassi, Michel
    Debierre, J.
    Humbel, S.
    Date
    2009
    Type
    Journal Article
    
    Metadata
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    Citation
    Sassi, M. and Debierre, J. and Humbel, S. 2009. Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface. ChemPhysChem. 10 (14): pp. 2480-2485.
    Source Title
    ChemPhysChem
    DOI
    10.1002/cphc.200900168
    ISSN
    14394235
    URI
    http://hdl.handle.net/20.500.11937/8816
    Collection
    • Curtin Research Publications
    Abstract

    Modelling of the two-dimensional polymerization of 1,4-benzene diboronic acid molecules on the Ag(111) surface, which leads to the formation of a covalent organic framework, is reported. An estimation of free enthalpy is given that takes into account the constraints induced by the molecular adsorption on the surface. The various thermodynamic functions, enthalpies, entropies, and free enthalpies, are obtained from DFT calculations. The entropic effect of the surface plays an important role in the polymerization free energy. A germination threshold is obtained.

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