A computational investigation of the interactions between harmane and the functional monomers commonly used in molecular imprinting
作者： Agnieszka Kowalska , Agnieszka Stobiecka , Stanisław Wysocki
DOI: 10.1016/J.THEOCHEM.2009.01.008
关键词:
摘要: Abstract In this study, the density functional (DFT) method with hybrid B3LYP exchange-correlation has been applied to investigate intermolecular interactions between harmane and selected monomers: methacrylic acid (MAA) 2-hydroxyethyl methacrylate (HEMA), most commonly used in preparation of molecularly imprinted polymers (MIPs). For purpose possible conformations 1: n ( ⩽ 4) harmane/functional monomer systems have optimized use DFT(B3LYP)/6-31G(d,p) method. The stable configurations complexes selected. positions geometrical parameters hydrogen bonding sites determined. binding energies Δ E bind calculated taking into account basis set superposition error (BSSE) zero-point vibrational (ΔZPVE) corrections. Based on conformational analysis harmane/monomer molecular systems, we concluded that MAA are more specific stronger comparison HEMA.
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