Computational Approach to the Rational Design of Molecularly Imprinted Polymers for Voltammetric Sensing of Homovanillic Acid
2005; American Chemical Society; Volume: 77; Issue: 20 Linguagem: Inglês
10.1021/ac0513461
ISSN1520-6882
AutoresYolanda Diñeiro, M. Isabel Menéndez, María Carmen Blanco‐López, María Jesús Lobo‐Castañón, Arturo J. Miranda‐Ordieres, Paulino Tuñón‐Blanco,
Tópico(s)Electrochemical Analysis and Applications
ResumoA methodology based on density functional theory calculations for the design of molecularly imprinted polymers (MIPs) is described. The method allows the rational choice of the most suitable monomer and polymerization solvent among a set of chemicals traditionally used in MIP formulations for the molecular imprinting of a given template. It is based on the comparison of the stabilization energies of the prepolymerization adducts between the template and different functional monomers. The effect of the polymerization solvent is included using the polarizable continuum model. A voltammetric sensor for homovanillic acid was constructed using different MIPs as recognition element, confirming that the solvent (toluene) and functional monomer (methacrylic acid) selected according to the theoretical predictions lead to the most efficient molecular recognition sensing phase. With the voltammetric sensor prepared using the MIP designed according to the theoretical predictions, a linear response for concentrations of homovanillic acid between 5 x 10(-8) and 1 x 10(-5) M can be obtained. The limit of detection is 7 x 10(-9) M. The selectivity obtained for homovanillic acid over other structurally related compounds buttresses the validity of this strategy of design.
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