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Author: search.filters.author.Phromyothin, DarineeSubject: search.filters.subject.DFT

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    DFT-based computational investigation on functional monomer and solvent selection of molecularly imprinted polymers for recognition of chlorpyrifos organophosphate insecticide
    (2020-01-01)
    Chittratan, Pakawat
    ;
    Phromyothin, Darinee
    ;
    Monvisade, Pathavuth
    Density functional theory calculation was used to investigate the appropriate monomer and solvent for the preparation of chlopyrifos organophosphate molecularly imprinted polymers. The polymerization process of MIPs contained four essential elements, i.e. template, monomer, cross-linker and porogenic solvent. A computational chemistry was applied to optimize the polymerization system. Seven commonly used monomers, involving methacrylic acid, acrylic acid, acrolein, acrylonitrile, acrylamide, methacrylamide, and 4-vinylpyridine were studied. Stable complex interaction between chlopyrifos and monomer was chosen from the binding energies. Solvation effect was studied using the polarizable continuum model (PCM) for acetonitrile, tetrahydrofuran, toluene and dichloromethane. The appropriate monomer and solvent were selected from the results of the calculation and the most suitable solvent was chosen by the less effect on the interaction. The best pre-polymerization conditions are useful to synthesize MIPs for specific recognition of chlorpyrifos organophosphate insecticide molecule.
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    The study of metal binding properties and electronic transitions of dithienopyrole derivatives
    (2017-01-01)
    Thanakit, Prawonwan
    ;
    Suramitr, Songwut
    ;
    Phromyothin, Darinee
    Fluorescence chromophore (L) based on dithienopyrole derivatives (DPT) have been compared the binding site for detecting metal ions. There are consisting of methacryloyl amine (L1) and cyanoacrylic acid (L2) acceptor, respectively. Corresponding molecular geometries, orbital energies, electron contributions and absorption properties of the fluorescence sensor were investigated by using density functional theory (DFT) with B3LYP method of calculation. The DFT based studies with various solvation and absorption spectra were performed using time-dependent density functional theory (TD-DFT) with the polarized continuum model. Comparing with L2, the experimental L1 shows a red shift both absorption and emission spectra at 350 and 485 nm, respectively. The solvent environment exhibited slight shift in experimental and calculated absorption. An effect of various metal ions on absorption behavior was studied. Results indicate that the L1 and L2 exhibit excellent sensitivity for Pb<sup>2+</sup> ion. The binding complex M-L1 and M-L2 (M: Cd, Cu, Hg, Pb, Zn) exhibited Pb<Cu<Zn<Mn<Cd<Hg.