Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers
Abstract
:1. Introduction
2. Results and Discussion
2.1. Theoretical Screening of Functional Monomers
2.2. The Effect of Solvent
2.3. Analysis of FMOs
2.4. Analysis of MEPs
2.5. Topological Analysis
2.6. NCI-RDG Analysis
2.7. FTIR Analysis
2.8. 1H-NMR Analysis
3. Materials and Methods
3.1. Materials
3.2. Computational Details
3.3. FTIR Analysis
3.4. 1H-NMR Analysis
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Species | EHOMO (eV) | ELUMO (eV) | ω |
---|---|---|---|
CAP | −2.283 | 1.377 | 0.038 |
MAA | −2.335 | 0.824 | 0.189 |
Complex | BCP | ρ(r) (a.u.) | ▽2ρ(r) (a.u.) | V(r) (a.u.) | H(r) (a.u.) |
---|---|---|---|---|---|
CAP-MAA | BCP82, H(8)···O(40) | 0.007 | 0.028 | −0.004 | 0.00112 |
BCP74, H(21)···O(40) | 0.028 | 0.098 | −0.024 | −0.00005 | |
BCP79, O(28)···H(42) | 0.050 | 0.134 | −0.045 | −0.00094 |
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Xie, L.; Xiao, N.; Li, L.; Xie, X.; Li, Y. Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers. Int. J. Mol. Sci. 2020, 21, 4139. https://doi.org/10.3390/ijms21114139
Xie L, Xiao N, Li L, Xie X, Li Y. Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers. International Journal of Molecular Sciences. 2020; 21(11):4139. https://doi.org/10.3390/ijms21114139
Chicago/Turabian StyleXie, Lei, Nan Xiao, Lu Li, Xinan Xie, and Yan Li. 2020. "Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers" International Journal of Molecular Sciences 21, no. 11: 4139. https://doi.org/10.3390/ijms21114139