Experimental and theoretical investigation of the complexation of methacrylic acid and diisopropyl urea

Peter Pogány, Mayamin Razali, Gyorgy Szekely*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


The present paper explores the complexation ability of methacrylic acid which is one of the most abundant functional monomer for the preparation of molecularly imprinted polymers. Host-guest interactions and the mechanism of complex formation between methacrylic acid and potentially genotoxic 1,3-diisopropylurea were investigated in the pre-polymerization solution featuring both experimental (NMR, IR) and in silico density functional theory (DFT) tools. The continuous variation method revealed the presence of higher-order complexes and the appearance of self-association which were both taken into account during the determination of the association constants. The quantum chemical calculations – performed at B3LYP 6-311 ++G(d,p) level with basis set superposition error (BSSE) corrections – are in agreement with the experimental observations, reaffirming the association constants and justifying the validity of computational investigation of such systems. Furthermore, natural bond orbital analysis was carried out to appraise the binding properties of the complexes.

Original languageEnglish (US)
Pages (from-to)69-76
Number of pages8
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
StatePublished - Jan 5 2017
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2016


  • Binding characterisation
  • DFT
  • Host-guest chemistry
  • Molecular recognition
  • NMR titration

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy


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