高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (6): 930.

• 论文 • 上一篇    下一篇

F-对沸石分子筛双四元环影响的量子化学计算

李宝宗, 徐文国, 裘式纶, 庞文琴, 徐如人   

  1. 吉林大学化学系, 无机合成与制备开放研究实验室, 长春, 130023
  • 收稿日期:1997-03-17 出版日期:1998-06-24 发布日期:1998-06-24
  • 通讯作者: 庞文琴
  • 作者简介:李宝宗,男,33岁,博±研究生.
  • 基金资助:

    国家攀登计划;国家自然科学基金;吉林大学无机合成与制备开放研究实验室资助

Quantum-chemical Calculation for Fluorine Ion Influence on Double Four-membered Ring of Zeolite Molecular Sieves Structure

LI Bao-Zong, XU Wen-Guo, QIU Shi-Lun, PANG Wen-Qin, XU Ru-Ren   

  1. Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Department of Chemistry of Jilin University, Changchun, 130023
  • Received:1997-03-17 Online:1998-06-24 Published:1998-06-24

摘要: 采用PM3量子化学计算方法研究了沸石分子筛及无机微孔晶体结构中双四元环内含F-及不含F-的8种模型簇的几何结构、电子结构以及稳定性,考察了F-对双四元环结构和性质的影响,发现F-的存在依次增强了纯硅、磷铝和磷镓双四元环的稳定性,而降低了硅铝的稳定性,F-在双四元环中所处位置的计算值与实验晶体数据基本吻合.

关键词: 沸石分子筛, F-, 双四元环, PM3, 结构与性质

Abstract: On the full optimization of geometry, the eight model clusters(including F- held in the double four-membered ring and no F-) have been peformed by using semi-empirical quantum-chemical PM3 method to obtain their geometric, electronic structures and stability. The influence of fluorine ion on structures and properties of four-membered ring has been examined. The stabilities of full Si, P-Al and P-Ga forming four-membered rings were found to be gradually increased with F- encapsulation. However, the forming four membered ring for the Si-Al cluster is unstable. The calculated results show that the distances between F- locating in the four-membered ring and framework elements are in agreement with the experimental values.

Key words: Zeolite molecular sieves, F- ion, Double four membered ring, PM3 method, Structure and property

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