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Journal of Molecular Modeling

, Volume 15, Issue 7, pp 829–836 | Cite as

A computational approach to studying monomer selectivity towards the template in an imprinted polymer

  • Siavash Riahi
  • Farrin Edris-Tabrizi
  • Mehran Javanbakht
  • Mohammad Reza Ganjali
  • Parviz Norouzi
Original Paper

Abstract

A computational approach was proposed to study monomer–template interactions in a molecularly imprinted polymer (MIP) in order to gain insight at the molecular level into imprinting polymer selectivity, regarding complex formation between template and monomer at the pre-polymerisation step. This is the most important step in MIP preparation. In the present work, chlorphenamine (CPA), diphenhydramine (DHA) and methacrylic acid (MAA), were chosen as the template, non-template, and monomer, respectively. The attained complexes were optimised, and changes in the interaction energies, atomic charges, IR spectroscopy results, dipole moment, and polarisability were studied. The effects of solvent on template–monomer interactions were also investigated. According to a survey of the literature, this is the first work in which dipole moment and polarisability were used to predict the types of interactions existing in pre-polymerisation complexes. In addition, the density functional tight-binding (DFTB) method, an approximate version of the density functional theory (DFT) method that was extended to cover the London dispersion energy, was used to calculate the interaction energy.

Keywords

Chlorphenamine Computational chemistry Density functional theory Molecularly imprinted polymer Monomer-template interactions 

Notes

Acknowledgement

We gratefully acknowledge the generous allocation of computing time from the Institute of Petroleum Engineering, University of Tehran for Advanced Computing and Supercomputing Facilities.

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Siavash Riahi
    • 1
    • 2
  • Farrin Edris-Tabrizi
    • 3
  • Mehran Javanbakht
    • 3
  • Mohammad Reza Ganjali
    • 2
  • Parviz Norouzi
    • 2
  1. 1.Institute of Petroleum Engineering, Faculty of EngineeringUniversity of TehranTehranIran
  2. 2.Center of Excellence in Electrochemistry, Faculty of ChemistryUniversity of TehranTehranIran
  3. 3.Department of ChemistryAmirkabir University of TechnologyTehranIran

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