【摘要】 以AlCl₃和PCl₅与APO-5分子筛气固相反应结果为出发点,应用Pauling静电规则和量子化学计算考察了硅铝分子筛和磷铝分子筛同晶置换反应中的电性因素和能量因素。比较Loewenstein规则和静电规则在分子筛中的应用,得出结论:Loewensteio规则的本质是静电规则,这一规则的内容具有较大的局限性,应扩展为带同种电荷的TO₄四面体不相连规则。量子化学的计算证明了上述结论的正确性。更多还原

【Abstract】 Based on the results of the gas-solid reactions between AlCl3 (PCl3) and APO-5 molecular sieve, we have investigated the electric and energetic factors in the isomorphous substitution reactions of the aluminosilicate zeolites and aluminophosphate molecular sieves. By comparison of the applications of Loewenstein’s rule and Pauling’s electrostatic valence rule to molecular sieves, we can conclude that the nature of Loewenstein’s rule is electrostatic and limited, however, might it restated as linkages of two TO4 tetrahedra with the same kind of charge (positive or negative) in molecular sieve framework are not present. The quantum chemical calculation verifies the validity of the above conclusion.更多还原