假想分子筛骨架与孔道结构的拓扑分析
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- 英文论文题名：Topological analysis of the framework and pore structure in hypothetical zeolite
- 论文作者：曹红霄 ; 李乙
- 英文论文作者：Hongxiao Cao ; Yi Li ; State Key Laboratory of Inorganic Synthesis and Preparative Chemistry ; Jilin University
- 年：2016
- 作者机构：吉林大学无机合成与制备国家重点实验室;
- 论文关键词：假想分子筛 ; 骨架结构 ; 孔道结构 ; ToposPro
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第三十二分会： 多孔功能材料
- 语种：中文
- 分类号：TQ424.25
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第三十二分会 ; 多孔功能材料
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：204k
- 原文格式：D
- 会议级别：全国
摘要
到目前为止,人们已发现超过230种分子筛结构类型,并预测出数百万种假想分子筛骨架结构。分析这些结构的骨架与孔道拓扑对深入理解分子筛材料的结构化学具有重要意义。在这里,我们采用ToposP ro程序~~[1-3]分析了所有已知分子筛结构类型及大量假想分子筛骨架的拓扑情况,得到相应的配位序、顶点符号、拓扑类型、tiling等信息。更为重要的是,我们还分析了分子筛孔道网络的拓扑情况,包括孔道网络的类型、孔体积、孔壁面积、可进入的最大球等,这些属性与分子筛的性能密切相关~~[4]。骨架拓扑网络的分析有助于鉴别假想分子筛数据库中的重复结构,而孔道拓扑网络的分析则为功能导向的假想分子筛结构的筛选与定向合成提供了理论指导。所有分析所得的数据都保存在我们开发的假想分子筛结构数据库中(Hypothetical zeolite structures.http://mezeopor.jlu.edu.cn/hypo/)。
Framework and pore topologies of all IZA and numerous hypothetical zeolites are analyzed through ToposPro program.Among which,framework topology characters including coordination sequence,vertex symbol,point symbol,topology type are used to determine repeated structures in our database of hypothetical zeolite structures.Simultaneously,pore topology features such as pore type,pore volume,channel wall area and largest included sphere can provide theoretical guidance for the screening and directed synthesis of function-oriented hypothetical zeolites.All the information mentioned above have been saved in our database of hypothetical zeolite structures(http://mezeopor.jlu.edu.cn/hypo/).
Framework and pore topologies of all IZA and numerous hypothetical zeolites are analyzed through ToposPro program.Among which,framework topology characters including coordination sequence,vertex symbol,point symbol,topology type are used to determine repeated structures in our database of hypothetical zeolite structures.Simultaneously,pore topology features such as pore type,pore volume,channel wall area and largest included sphere can provide theoretical guidance for the screening and directed synthesis of function-oriented hypothetical zeolites.All the information mentioned above have been saved in our database of hypothetical zeolite structures(http://mezeopor.jlu.edu.cn/hypo/).
引文
[1]V.A.Blatov,M.O’Keeffe,D.M.Proserpio.CrystE ngC omm,2010,12:44.
[2]V.A.Blatov,A.P.Shevchenko.Acta Cryst,2003,A59:34.
[3]Vladislav A.Blatov,Alexander P.Shevchenko,Davide M.Proserpio.Cryst.Growth Des,2014,14:3576.
[4]Li,Y.;Yu,Jihong.Chem.Rev.2014,114:7268.
[2]V.A.Blatov,A.P.Shevchenko.Acta Cryst,2003,A59:34.
[3]Vladislav A.Blatov,Alexander P.Shevchenko,Davide M.Proserpio.Cryst.Growth Des,2014,14:3576.
[4]Li,Y.;Yu,Jihong.Chem.Rev.2014,114:7268.