This step was further extended to determine template accommodation potential of the functional monomer using confirmation optimization the most stable template–monomer complexes based on interaction energy scores. For preparation of the imprinted polymer an appropriate functional monomer is very importance to have high affinity for the template. The functional monomer suitable to template p-type chemicals; where nicotine was selected as the model molecule and then the virtual library of functional monomers by computing the interaction energies nicotine and functional monomers. The software Gaussian 4.21 ver. was used in PM-3 semi-empirical mode, and the computed energies are given in Table SI.1. Table SI-1: Interaction energies for functional monomer and nicotine Functional Monomers Interaction Energy (E) kcal/mol 1-vinylimidazole -0.026 2-vinylpyridine -0.016 4-ethylstyrene -0.036 4-vinylpyridine -0.017 acrylamide -0.075 acrylamido-2-methyl-1-propane- sulphonic acid 0.046 acrylic acid -0.088 acrylonitrile 0.103 Itaconicacid -0.512 Methacrylamide 0.082 Methacrylic acid -0.099
This step was further extended to determine template accommodation potential of the functional monomer using confirmation optimization the most stable template–monomer complexes based on interaction energy scores. For preparation of the imprinted polymer an appropriate functional monomer is very importance to have high affinity for the template. The functional monomer suitable to template p-type chemicals; where nicotine was selected as the model molecule and then the virtual library of functional monomers by computing the interaction energies nicotine and functional monomers. The software Gaussian 4.21 ver. was used in PM-3 semi-empirical mode, and the computed energies are given in Table SI.1. Table SI-1: Interaction energies for functional monomer and nicotine Functional Monomers Interaction Energy (E) kcal/mol 1-vinylimidazole -0.026 2-vinylpyridine -0.016 4-ethylstyrene -0.036 4-vinylpyridine -0.017 acrylamide -0.075 acrylamido-2-methyl-1-propane- sulphonic acid 0.046 acrylic acid -0.088 acrylonitrile 0.103 Itaconicacid -0.512 Methacrylamide 0.082 Methacrylic acid -0.099