Anatomy of a Successful Imprint: A Computational Study on Monomer Suitability Towards the Template in Molecular Imprinted Polymers

Authors

  • A. AWOKOYA Department of Chemistry, Rhodes University, P.O. Box 94, Grahams town 6140, South Africa. Department of Chemical Sciences, Olabisi Onabanjo University, P.M.B.2002, Ago-Iwoye, Nigeria.
  • N. KEHINDE Department of Chemistry, Rhodes University, P.O. Box 94, Grahams town 6140, South Africa. Department of Chemical Sciences, Olabisi Onabanjo University, P.M.B.2002, Ago-Iwoye, Nigeria.
  • KEVIN A. LOBB Department of Chemistry, Rhodes University, P.O. Box 94, Grahams town 6140, South Africa. Department of Chemical Sciences, Olabisi Onabanjo University, P.M.B.2002, Ago-Iwoye, Nigeria.
  • TSHENTU ZENIXOLE Department of Chemistry, Rhodes University, P.O. Box 94, Grahams town 6140, South Africa. Department of Chemical Sciences, Olabisi Onabanjo University, P.M.B.2002, Ago-Iwoye, Nigeria.
  • NELSON TORTO Department of Chemistry, Rhodes University, P.O. Box 94, Grahams town 6140, South Africa. Department of Chemical Sciences, Olabisi Onabanjo University, P.M.B.2002, Ago-Iwoye, Nigeria.

DOI:

https://doi.org/10.46881/ajsn.v1i1.20

Keywords:

Moleculer imprinted polymer, binding energy, destiny functional theory, vanadyltetraphenylporphyrin

Abstract


Study of template-monomer interactions in Molecularly Imprinted Polymer (MIP) is inevitable to comprehend best selectivity at the molecular level in prepolymer solution. In this work, computational model based on the combination of molecular dynamic simulations and quantum mechanics was successfully applied to evaluate the template-monomer geometry and interaction energy in the prepolymerisation mixture. Three functional monomers: styrene, divinyl benzene (DVB), and 1-vinylnaphthalene (VNP) were investigated. According to the theoretical calculation results, prepolymerisation complex formed with VNP monomer, gave the highest complexation energy. Experimentally, MIP formed with VNP functional monomer gave the highest recovery of about 99.9% which confirmed the theoretical calculation results. The MIP was characterized by Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray Spectrometry (EDS). The results described gave an insight into the interaction between vanadyltetraphenylporphyrin (VTPP) and the monomers, and showed the use of complexation energies (“Ec) to facilitate the selection of monomers for the synthesis of MIP.

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Published

2015-06-19

Issue

Vol. 1 No. 1 (2015)

Section

Articles