AlPO_4-5分子筛模板剂的量子化学计算

Quantum Chemical Calculation on the Electronic Properties of OrganicMolecules as Templates in the Synthesis of AlPO_4-5 Molecular Sieves

以２３种有机分子作为模板剂用于ＡｌＰＯ４－５分子筛的合成,利用分子图形技术研究这些有机分子的形状和尺寸,采用量子化学ＰＭ３方法研究这些有机分子的电子性质,计算它们与ＡｌＰＯ４－５分子筛骨架模型簇之间的相互作用能．结果表明,量子化学计算数据可以作为寻找合成ＡｌＰＯ４－５分子筛新型模板剂时的重要参考依据．

We report here the geometry structures and electronic properties of 23 typical organic moleculartemplates which can lead to the formation of AlPO4-5 molecular sieve. The molecular graphics techniqueswere utilized to study the geometry and dimension properties, while the semi-empirical molecular orbitalPM3 calculations were adopted to study the electronic properties of the above organic molecules. Furthermore, the interaction of various organic molecules with a suitable cluster model of the AlPO4-5 frameworkwas studied by PM3 calculations. The results showed that the descriptors from quantum-chemical calcula-tions could be successfully used as consulting criterion for the choice of organic templates in the synthesis ofAlPO4-5 molecular sieves.