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Quantum Chemistry of Metal–Organic Frameworks

EMSL Project ID


Metal–organic frameworks (MOFs) are versatile nanoporous materials with metal-containing nodes joined by organic linkers; they offer many possibilities for controlling their properties by the design of nodes, linkers, and three-dimensional architecture. We plan to perform state-of-the-art quantum mechanical calculations to understand the structure and properties of these materials. The objective of this work is to (i) design new MOFs with specific applications and (ii) to develop good quantum mechanical methods that describe their properties accurately. For designing new MOFs with specific applications, we use the knowledge gained from the theoretical study of experimentally
known MOFs and tune them by changing either the containing node or the organic linker. The functionalities of MOFs in which we are interested are their ability to act as good molecular sieves and separate mixtures of gases under ambient conditions, to behave as
good catalysts for facile C-H bond activation, and to act as bulk magnetic materials. The family of MOFs that have been explored for these properties is M2(dobdc) (where M = divalent metal ion, which can be Mg(II) or a 3d transition metal in the +2 oxidation state, and dobdc is 2,5-dioxido-1,4-benzene dicarboxylate). For the goal of developing improved quantum mechanical methods, we plan to design a local density functional that accurately predicts lattice constants, adsorption energies, barrier heights, and magnetic
coupling constants of well-known MOFs.

Project Details

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Principal Investigator

Donald Truhlar
University of Minnesota

Team Members

Bo Yang
University of Minnesota

Kelsey Parker
University of Minnesota

Laura Fernandez
University of Minnesota

Pragya Verma
University of Minnesota