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Recently, the computer simulation of molecular imprinted polymer (MIP) has been suggested as a rational method to search for optimal imprinting conditions in environmental science and engineering. In this paper, the sulfisoxazole conformation was optimized and sulfisoxazole and the functional monomers were computed using quantum chemistry method at MP2 level with 6-31++G* basis set. The binding energy, ΔE, an important parameter for their interactions, was used to select the best functional monomers, and the solvation energy was used to choose the most suitable solvent. The results indicated that the best functional monomer was acrylic acid, the most suitable solvent was carbon tetrachloride, and the most stable molecular model was the hydrogen bond formed between the H18 in sulfisoxazole and the O2 in acrylic acid with 1:1 molar ratio of SIZ to AA. These results had an insight into the interaction of the sulfisoxazole MIP, which provided theoretical reference for SIZ-MIP.