Characterization and theoretical considerations of MOFs

Recent progress in the characterization of metal–organic frameworks (MOFs) has opened an avenue to an increasing number of different applications. The versatile nature of MOFs has allowed them to be used in biological and environmental applications. Therefore, characterization and theoretical considerations of MOFs are used to rationalize and support related experimental efforts. The modular structure of MOFs makes them practically attractive with different active metal centers, ligands, modulators, guest interactions, and organic linkers. The characterization of these materials is crucial to provide insights into thermal, physical, structural, and chemical properties which can be optimized and modified within wide limits for better outputs. In this chapter, we provide a survey of different theories which are commonly employed to model the basic framework of MOFs and we review a number of characterization techniques to study the structure and functionalization of MOFs.