Molecular engineering of microporous crystals: (II) A new method to describe the structures of zeolites and related open-framework crystalline materials
Molecular engineering of microporous crystals: (II) A new method to describe the structures of zeolites and related open-framework crystalline materials
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微孔晶体的分子工程：（二）描述沸石及相关开放骨架晶体材料结构的新方法
DOI：
10.1016/j.micromeso.2009.12.015
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发表时间：
2010-06
影响因子：
5.2
通讯作者：
Xu, Ruren
中科院分区：
文献类型：
--
作者：
Yan, Wenfu;Xin, Liang;Olman, Victor;Yu, Jihong;Wang, Yan;Xu, Ying;Xu, Ruren
基于原子-原子距离矩阵（DM）开发了一种描述沸石和相关开放框架结晶固体结构的新方法。数学上已经证明，每个这样的距离矩阵对应于不超过两个不同的（外消旋）结构。对于给定的结构，晶胞内不同原子标记方案的距离矩阵可以通过矩阵变换相互变换，并且所有这些等效矩阵对应于相同（或镜像）结构。开发了一种程序来标准化每个结构的此类表示矩阵，该矩阵可以表示为热图、结构的二维 (2D) 条形码或指纹。通过这种方法，有关沸石或相关开放骨架晶体固体结构中骨架原子连接性的信息包含在热图中。沸石和相关开放框架晶体材料的环、通道和笼的结构特征也可以在热图中识别。讨论了结构及其热图之间的内在相关性。通过这种新方法，可以通过成熟的矩阵理论、图论或其他数学工具来研究沸石或相关开放框架结晶固体的结构。
A new method to describe the structures of zeolites and related open-framework crystalline solids was developed on the basis of the atom–atom distance matrix (DM). It has been mathematically proved that each such distance matrix corresponds to no more than two different (racemic) structures. For a given structure, the distance matrices for different atom-labeling schemes within a unit cell can be transformed to each other through a matrix transformation, and all these equivalent matrices correspond to the same (or the mirror) structure. A procedure was developed to standardize such representing matrices for each structure, which can be represented as a heat map, the 2-dimensional (2D) barcode or finger print of a structure. With this method, information on the connectivity of the framework atoms in the structure of zeolites or related open-framework crystalline solids was included in the heat map. The structural features of rings, channels, and cages of zeolites and related open-framework crystalline materials can also be recognized in the heat map. The inherent correlation between the structures and their heat maps is discussed. With this new method, the structure of zeolites or related open-framework crystalline solids can be studied by the well developed matrix theory, graph theory, or other mathematic tools.
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DOI：
10.2307/3614217
发表时间：
1968-10
期刊：
The Mathematical Gazette
影响因子：
--
作者：
F. Smithies;I. G. Petrovski;Richard A. Silverman
通讯作者：
F. Smithies;I. G. Petrovski;Richard A. Silverman
DOI：
10.1016/s0968-5677(98)00022-4
发表时间：
1998-07
期刊：
Supramolecular Science
影响因子：
--
作者：
Jihong Yu;O. Terasaki;Ian D. Williams;S. Quiv;Da Xu
通讯作者：
Jihong Yu;O. Terasaki;Ian D. Williams;S. Quiv;Da Xu
DOI：
10.1002/9780470226773.ch22
发表时间：
1999-06
期刊：
Applied Numerical Methods Using Matlab®
影响因子：
--
作者：
Bernd S. W. Schröder
通讯作者：
Bernd S. W. Schröder
影响因子：
18.3
作者：
Jihong Yu;Da Xu
通讯作者：
Jihong Yu;Da Xu
影响因子：
--
作者：
S. Oliver;A. Kuperman;A. Lough;G. Ozin
通讯作者：
S. Oliver;A. Kuperman;A. Lough;G. Ozin