高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (4): 636.

• 研究论文 • 上一篇    下一篇

AlPO4-5分子筛模板剂的量子化学计算

李宝宗1, 国永敏1, 庞文琴2   

  1. 1. 苏州大学化学化工系, 苏州 215006;
    2. 吉林大学无机合成与制备化学国家重点实验室, 长春 130023
  • 收稿日期:2001-02-20 出版日期:2002-04-24 发布日期:2002-04-24
  • 通讯作者: 庞文琴(1931年出生),女,教授,博士生导师,从事无机合成与固体化学研究.E-mail:wqpang@mail.jlu.edu.cn E-mail:wqpang@mail.jlu.edu.cn
  • 基金资助:

    国家重点基础研究发展规划项目(批准号:G200077507)资助.

Quantum Chemical Calculation on the Electronic Properties of OrganicMolecules as Templates in the Synthesis of AlPO4-5 Molecular Sieves

LI Bao-Zong1, GUO Yong-Min1, PANG Wen-Qin2   

  1. 1. Department of Chemistry and Chemical Engineericg, Suzhou University, Suzhou 215006, China;
    2. State Key Laboratory of Inorganic Synthesis &Preparation Chemistry, Jilin University, Changchun 130023, China
  • Received:2001-02-20 Online:2002-04-24 Published:2002-04-24

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摘要： 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。

关键词: AlPO4-5分子筛, 有机分子模板剂, PM3, 电子性质, 分子间相互作用

Abstract: 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 of AlPO4-5 molecular sieves.

Key words: AlPO4-5 molecular sieve, Organic molecular templates, PM3, Electronic properties, Inter-molecular interaction

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