Role of Host-Guest Interaction in Understanding Polymerisation in Metal Organic Frameworks

19 February 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Metal-organic frameworks, MOFs, offer an effective templet for
polymerisation of polymers with precisely controlled structures
within the sub-nanometre scales. However, synthetic difficulties
such as monomer infiltration, detailed understanding of polymerisation
mechanisms within the MOF nano-channels and the
mechanism for removing the MOF template post polymerisation
have prevented wide scale implementation of polymerisation in
MOFs. This is partly due to the significant lack in understanding
of the energetic and atomic-scale intermolecular interactions
between the monomers and the MOFs. Consequently in this study,
we explore the interaction of varied concentration of styrene,
and EDOT, at the surface and in the nano-channel of Zn2(1,4-
ndc)2(dabco), where 1,4-ndc = 1,4-naphthalenedicarboxylate
and dabco = 1,4-diazabicyclo[2.2.2]octane. Our results showed
that the interactions between monomers are stronger in the
nano-channels than at the surfaces of the MOF. Moreover, the
MOF-monomer interactions are strongest in the nano-channels
and increases with increase in the number of monomers. However,
as the number of monomer increases, the monomers turn to bind
more strongly at the surface leading to a potential agglomeration
of the monomers at the surface.


Metal Organic Frameworks (MOFs)
molecular dynamics
Host-guest interaction
Density functional based tight binding

Supplementary materials



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