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基于量子化学中的密度泛函理论(DFT),通过β分子筛同模板剂四乙胺阳离子(TEA+)的主客体相互作用来讨论了模板剂分子对骨架Al的靶向作用。计算采用了密度泛函理论中的B3LYP方法在6-31G(d,p)基组上研究了β分子筛同TEA+主客体相互作用的几何结构、分子轨道、电荷分布以及9个不同骨架位置的相互作用能。研究结果表明:带正电荷的TEA+吸引β分子筛上Al原子形成的阴离子中心(Zeo-AlO4-),两者具有很好的匹配关系。通过主客体相互作用影响了Al原子在分子筛中的分布。骨架Al最有利于落位在β分子筛的T5和T6位,落位的稳定性顺序是GroupⅡ(T5,T6)>GroupⅢ(T7-T9)>GroupⅠ(T1-T4)。
Based on the density functional theory (DFT) in quantum chemistry, the targeting effect of the template molecule to the framework Al was discussed by the interaction of host-guest of the beta molecular sieve with tetraethylammonium cation (TEA +). The B3LYP method of density functional theory is used to study the geometrical structure, molecular orbital, charge distribution, and the interaction between 9 molecular sieve and TEA + guest host on the 6-31G (d, p) basis set Function can. The results show that the positively charged TEA + attracts the zeolite anion (Zeo-AlO4-) formed by Al atoms on the β molecular sieve, and the two have a good match. The distribution of Al atoms in the molecular sieve is influenced by host-guest interaction. Skeleton Al is the most favorable to fall into the position of T5 and T6 of β molecular sieve. The order of stability of the framework is GroupⅡ (T5, T6)> GroupⅢ (T7-T9)> GroupⅠ (T1-T4).