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功能无机晶体材料的定向设计与合成是化学及材料科学领域中一项重要的前沿课题。本文介绍了近十几年来我们在多孔晶体材料,主要包括分子筛和金属有机骨架晶体材料的分子工程学研究方面所取得的一些进展。其中包括提出了定向设计具有特殊孔道结构和特殊计量比分子筛多孔骨架结构的计算机方法;在国际上率先建立了分子筛多孔晶体材料合成与结构数据库-ZEOBANK;提出了一些有效的定向合成途径:基于模板效应、杂原子取代以及计算机数据挖掘指导合成分子筛多孔晶体材料;利用有机胺模板剂法、分子筛拓扑结构的设计和多核金属簇的构筑指导合成具有特殊孔道结构的金属有机框架多孔晶体材料。希望这些研究将为分子工程学的建设和发展起到积极的促进作用。
Directional design and synthesis of functional inorganic crystalline materials is an important frontier subject in chemistry and materials science. This article describes some recent advances in molecular engineering of porous crystalline materials, including molecular sieves and metal-organic frameworks, in the last decade or so. Including the computerized method of directional design of porous structure with special pore structure and special metrology molecular sieve structure; the first in the world to set up a database of zeolite porous materials synthesis and structure-ZEOBANK; some effective directional synthetic routes are proposed: based on the template Effect, heteroatom substitution and computer data mining to guide the synthesis of porous zeolitic materials. The organic framework template with organic amine template method, the design of molecular sieve topologies and the construction of multi-core metal clusters were used to synthesize porous metal-organic framework materials with special pore structure. It is hoped that these studies will play a positive role in promoting the construction and development of molecular engineering.