Quantum Chemical Characterization of the Properties and Reactivities of Metal Organic Frameworks

Odoh, S. O.; Cramer, C. J.; Truhlar, D. G.; Gagliardi, L.
Chem. Rev. 2015, 115, 6051 (doi:10.1021/cr500551h).

[Chemical Reviews does not have abstracts--the following is the opening paragraph of the review.]

The present review is concerned with quantum mechanical electronic structure calculations on metal organic frameworks (MOFs) to elucidate their properties and functionalities. There are many previous reviews on MOFs. As examples, the February 8, 2012 issue of this journal was devoted entirely to MOFs, and Sholl et al. wrote a review of quantal and classical simulations of MOFs in 2009. There is also a recent perspective on the stimuli-responsive behavior of metal-organic frameworks as well as covalent organic frameworks, dense coordination polymers and molecular frameworks. The unique aspect of the present review, as compared to previous reviews of MOFs, is that not only does it cover more recent work, but in it we have explained the quantum mechanical electronic structure theories that have been applied to MOFs rather than referring to the scattered literature for these explanations. This done in a coordinated and coherent way in Section 2 rather than spreading these explanations throughout the review. Section 2 is selective in that it explains those aspects of the theoretical methods that are important for treating MOFs, rather than explaining all the aspects of these methods. It is also limited to methods of direct relevance to MOFs. The remaining sections are best read with Section 2 read first as background. We also envisage that Section 2 will come to be seen as a pedagogical tool or repository for training students in performing electronic structure calculations on MOFs.