Topological Analysis of Metal?Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle

摘要

A central problem in chemistry is that of describing and organizing the structure (atomic arrangement) of chemical compounds. In the particular case of crystals, it has long been recognized that the structures can often be abstracted as underlying nets that are special kinds of periodic graphs.~1 The pioneer in this endeavor was Wells,~2 who focused mainly on the descriptions of the nets themselves. Later workers paid attention to the description of structures of complex solids in terms of the nets of simpler solids, such as diamond or PtS.~(3?6) This was the so-called “ball and spoke” approach to crystal structure and, to a lesser extent, design. Very little effort beyond Wells’ early work was devoted to the systematic enumeration and classification of nets themselves.