Journal
NEW JOURNAL OF CHEMISTRY
Volume 41, Issue 22, Pages 13370-13376Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7nj00207f
Keywords
-
Categories
Funding
- National Natural Science Foundation of China [21563002]
- Science and technology developmental plan [20150101018JC, 20170520145JH, 20130206099SF]
Ask authors/readers for more resources
In this study, molecular imprinted polymers (MIPs) have been prepared using dicyandiamide (DCD) as the template molecule, methacrylic acid (MAA) as the functional monomer, and pentaerythritol triacrylate (PETA) as the cross-linker. On the basis of density functional theory (DFT), we simulated the pre-configuration between DCD and MAA by Gaussian 09 software. The best imprinted molar ratio was optimized according to the geometric configuration of the stable complexes, the bonding situation, and the binding energy (Delta E). The nature of the imprinting effect was also studied by topological analysis. The theoretical results indicated that the optimum molar ratio was 1 : 5. The ultraviolet spectra showed that the complex with the molar ratio 1 : 5 showed the largest absorbance at lambda = 216 nm. The apparent maximum adsorption quantity (Q(max)) was 17.24 mg g(-1). In this study, the DCD-MIPs displayed good adsorption properties towards DCD, which could be applied for the separation and detection of DCD in a complex matrix.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available