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- W2376156685 abstract "Salbutamol(SAL)was taken as a template molecule,and trifluoromethacrylic acid(TFMAA)was taken as functional monomer.Density functional theory(DFT)at the LC-WPBE/6-31G(d,p)level was used to investigate the geometry configurations optimization,the action sites,the natural bond orbital(NBO)charges,the binding energies of the imprinted molecule,and the solvation energy.The mechanism between SAL and TFMAA was discussed.The results show that the polymer with a ratio of SAL-TFMAA(1∶4)in chloroform had the lowest binding energy and the best adsorption capacity." @default.
- W2376156685 created "2016-06-24" @default.
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- W2376156685 date "2015-01-01" @default.
- W2376156685 modified "2023-09-23" @default.
- W2376156685 title "Computational simulation on molecular imprinted mechanism between salbutamol and trifluoromethacrylic acid" @default.
- W2376156685 hasPublicationYear "2015" @default.
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