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在以前固体酸催化剂研究中,介绍了沸石催化活性通过“溶剂”分子如硝基甲烷的共吸附而提高。这些共吸附物不直接参与反应,但改变了沸石内的环境以致反应性提高。该项工作中对共吸附观察到的反应性提高作了进一步的理论解释。首先采用扩散函数理论(DFT)研究了丙酮的质子亲合力,以及丙酮与丙烷、溴代甲烷、硝基甲烷、硝基乙烷、硝基丙烷和乙腈的配合物。发现丙酮在配合物中的质子亲合力
In the previous study of solid acid catalysts, the catalytic activity of zeolites was described as being enhanced by the co-adsorption of “solvent” molecules such as nitromethane. These co-adsorbates do not directly participate in the reaction but alter the environment within the zeolite so that the reactivity is increased. A further theoretical explanation for the observed increase in reactivity was found in this work. First, the proton affinity of acetone and the complex of acetone with propane, methyl bromide, nitromethane, nitroethane, nitropropane and acetonitrile were studied by using diffusion function theory (DFT). The proton affinity of acetone in the complex was found