Theoretical study on interaction mechanism between uracil and its molecularly imprinted membrane
Xu Shun, Zhang Yong, Wang Hongying, Xie Yinde and Peng Liang ( Department of Chemistry, Zhengzhou University, Zhengzhou, 450052, Henan, China, Material Engineering School, Zhengzhou University, Zhengzhou, 450052, Henan, China)
The interaction mechanism between uracil and its molecularly imprinted membrane has been investigated by Density Function Theory (DFT) method. Four possible complex models of the interaction between uracil and the membrane molecules were designed. Their complete geometry optimizations were carried out and binding energies were estimated. The normal mode analyses of the four complexes were performed, and the calculated frequencies were compared with the experimental datum. At last, the primary mode of the interaction is concluded based on the binding energy and vibration spectrum.
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ZENG Kuoa ZHANG Jing-Laib CAO Ze-Xinga ZHANG Qian-Era a (Department of Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China) b (Chemistry and Chemical Engineering College of Henan University, Kaifeng 475001, China);Theoretical Study on the Structure and Bonding of M~+C_6H_6 Complexes[J];Chinese Journal of Structural Chemistry;2004-09 |
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