Wang, Guang-Yua; Liu, Jun-Bob; Tang, Shan-Shanc; Chang, Hai-Bob; Jin, Rui-Fad published the artcile< Theoretical researches on the self-assembly system of molecularly imprinted polymers formed via phenobarbital and acrylamide>, Electric Literature of 3290-92-4, the main research area is phenobarbital acrylamide molecularly imprinted polymer self assembly.
For preparing the phenobarbital (PHN) molecularly imprinted polymers (MIPs) with higher adsorption and selectivity properties, we used the M062X/6-31g(d,p) method of d. functional theory to predict the various properties of PHN-MIPs. Here PHN is as the imprinted mol. and acrylamide (AM) as the functional monomer. The ethylene glycol dimethacrylate, trimethylolpropane trimethacrylate, divinyl benzene, and pentaerythritol trimethacrylate are as the crosslinking agents, resp. The acetonitrile, chloroform, toluene, and THF are used as the solvents, resp. The configurations of the mol. imprinting self-assembly system for PHN and AM have been simulated to study their bonding sites, binding energy, amount of hydrogen bond, and interaction mechanism. The essence of imprinting interaction for PHN and AM has been revealed by the at. in the mol. theory. Meanwhile, the analogs of PHN were used to discuss the selectivity property of the stable PHN-AM complex. The results show that the PHN interacts with AM through hydrogen bonds. When the imprinting molar ratio of PHN-AM is 1:6 and the THF is as the solvent, the amount of their hydrogen bonds is the most, the binding energy is the lowest, and their configuration is the most stable. In comparison with the other crosslinking agents (EGDMA, TRIM, and DVB), the PETA is more suitable for PHN-MIPs. The selective property of PHN-MIP to PHN is excellent when PHN and DMBA exist at the same time.
Chinese Journal of Structural Chemistry published new progress about Atomic charge. 3290-92-4 belongs to class esters-buliding-blocks, and the molecular formula is C18H26O6, Electric Literature of 3290-92-4.
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