Electronic Structure Modeling of Metal-Organic Frameworks

Chemical Reviews
Jenna L MancusoChristopher H Hendon

Abstract

Owing to their molecular building blocks, yet highly crystalline nature, metal-organic frameworks (MOFs) sit at the interface between molecule and material. Their diverse structures and compositions enable them to be useful materials as catalysts in heterogeneous reactions, electrical conductors in energy storage and transfer applications, chromophores in photoenabled chemical transformations, and beyond. In all cases, density functional theory (DFT) and higher-level methods for electronic structure determination provide valuable quantitative information about the electronic properties that underpin the functions of these frameworks. However, there are only two general modeling approaches in conventional electronic structure software packages: those that treat materials as extended, periodic solids, and those that treat materials as discrete molecules. Each approach has features and benefits; both have been widely employed to understand the emergent chemistry that arises from the formation of the metal-organic interface. This Review canvases these approaches to date, with emphasis placed on the application of electronic structure theory to explore reactivity and electron transfer using periodic, molecular, and embedded models. ...Continue Reading

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Citations

Oct 13, 2020·Organic & Biomolecular Chemistry·Yu WangQiang Xu
Feb 9, 2021·The Journal of Physical Chemistry Letters·Hao LiuWenping Hu
Dec 9, 2020·Nanomaterials·Giulia NascimbeniEgbert Zojer
Apr 22, 2021·The Journal of Physical Chemistry Letters·Aseem Rajan KshirsagarRoberta Poloni
Apr 20, 2021·Chemical Communications : Chem Comm·Laura VoigtKasper S Pedersen
Jul 21, 2021·The Journal of Physical Chemistry Letters·Tianqi DengShuo-Wang Yang
Apr 16, 2021·Chemistry : a European Journal·Akashdeep NathSukhendu Mandal
Jul 3, 2021·Angewandte Chemie·Nikita KolobovJorge Gascon
Sep 22, 2021·ACS Applied Materials & Interfaces·Providencia González-HernándezJorge Pasán
Oct 29, 2021·Chemical Reviews·Ding YuanShanqing Zhang
Nov 18, 2021·Journal of Chemical Information and Modeling·Vadim V KorolevPavel V Protsenko

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