1. Unique Topology Analysis by ToposPro for a Metal–Organic Framework with Multiple Coordination Centers
- Author
-
Xiaonan Gao, Bo Liu, Li-Xia Chen, Jun-Cheng Jin, Long-Tao Dou, and Ai-Yun Fu
- Subjects
Imagination ,Current (mathematics) ,Chemical substance ,010405 organic chemistry ,Chemistry ,media_common.quotation_subject ,Node (networking) ,010402 general chemistry ,Topology ,01 natural sciences ,0104 chemical sciences ,Connection (mathematics) ,Inorganic Chemistry ,Chain (algebraic topology) ,Physical and Theoretical Chemistry ,Science, technology and society ,Topology (chemistry) ,media_common - Abstract
The reactions of 2-(4-pyridyl) thiazole-4-carboxylic acid (Hptca) and CuCl2·6H2O have led to a novel 3D mixed-valence, four-copper-center, metal-organic framework (MOF) [Cu8Cl2(ptca)10·17H2O] n (1). The topology analysis using ToposPro software package for 1 resulted in three chain-based topology types of sra (42, 63, 8), pcu (412, 63), and dia (66) via choosing corresponding connection atoms as central atoms. The study indicates that connection atoms associated directly with multiple coordination centers are applicable to act as central atoms. This unique topology analysis approach is conceptually different from the current analytical methods which use node atoms as central atoms. In addition, complex 1 exhibits significant selective adsorption of CO2 over N2. This study provides a great example of the topological analysis of MOFs with multiple coordination centers.
- Published
- 2019