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Modelling the Two‐Dimensional Polymerization of 1,4‐Benzene Diboronic Acid on a Ag Surface
Author(s) -
Sassi Michel,
Oison Vincent,
Debierre JeanMarc,
Humbel Stéphane
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900168
Subject(s) - polymerization , chemistry , benzene , enthalpy , adsorption , standard enthalpy of formation , molecule , surface energy , covalent bond , thermodynamics , computational chemistry , polymer chemistry , organic chemistry , polymer , physics
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.