An Investigation of the Intermolecular Interactions and Recognition Properties of Molecular Imprinted Polymers for Deltamethrin through Computational Strategies
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials
2.2. Computational Methods and Characterization
2.3. H-NMR Analysis
2.4. FTIR Analysis
2.5. Thermodynamic Properties
2.6. Solvation Analysis
2.7. Synthesis of DM MIPs
2.8. Evaluation of Specific Adsorption Characteristics
2.9. The Adsorption of DM in Different Teas by DM MIPs Solid-Phase Extraction
3. Results and Discussion
3.1. Active Sites for DM and AM Binding
3.1.1. Analysis of Frontier Molecular Orbitals
3.1.2. Analysis of Molecular Electrostatic Potentials
3.1.3. Analysis of Fukui Functions
3.2. H-NMR Analysis of a Prepolymerized System
3.3. FTIR Analysis
3.4. Adsorption Thermodynamics
3.5. The Effect of the Solvent on MIPs Molecular Recognition
3.6. Specific Adsorption Characteristics of DM MIPs
3.7. Selective Extraction of DM in Different Tea Samples
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
Appendix A
References
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ΔH/kJ mol−1 | ΔS/J mol−1 K | ΔG/kJ mol−1 | |||||||
---|---|---|---|---|---|---|---|---|---|
293 K | 303 K | 313 K | 323 K | 293 K | 303 K | 313 K | 323 K | ||
AM Monomer | 185.351 | 0.627 | 0.606 | 0.586 | 0.568 | −1.593 | −1.677 | −1.681 | 1.686 |
DM MIPs | −61.00 | 188.9 | 188.0 | 185.1 | 181.2 | −5.655 | −4.046 | −3.052 | 2.489 |
Tea type | Recovery (%) | RSD (%) |
---|---|---|
Black tea | 83.68 | 2.13 |
Green tea | 107.55 | 0.98 |
Tieguanyin | 94.38 | 1.79 |
Black tea beverage | 85.82 | 0.35 |
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Xie, L.; Xiao, N.; Li, L.; Xie, X.; Li, Y. An Investigation of the Intermolecular Interactions and Recognition Properties of Molecular Imprinted Polymers for Deltamethrin through Computational Strategies. Polymers 2019, 11, 1872. https://doi.org/10.3390/polym11111872
Xie L, Xiao N, Li L, Xie X, Li Y. An Investigation of the Intermolecular Interactions and Recognition Properties of Molecular Imprinted Polymers for Deltamethrin through Computational Strategies. Polymers. 2019; 11(11):1872. https://doi.org/10.3390/polym11111872
Chicago/Turabian StyleXie, Lei, Nan Xiao, Lu Li, Xinan Xie, and Yan Li. 2019. "An Investigation of the Intermolecular Interactions and Recognition Properties of Molecular Imprinted Polymers for Deltamethrin through Computational Strategies" Polymers 11, no. 11: 1872. https://doi.org/10.3390/polym11111872