Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

David Dubbeldam, Krista S. Walton, D. E. Ellis, Randall Q. Snurr

Angewandte Chemie International Edition · 2007 · 330 citations · 31 references

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Concepts

Abstract

Shrink when heated: A new model for flexible frameworks is used to simulate the structures and adsorption properties of isoreticular metal–organic frameworks (IRMOFs), such as IRMOF-1 (see picture; Zn silver, C cyan, H white, O red). The structural simulations suggest that the IRMOFs have negative thermalexpansion coefficients over their full temperature ranges of stability.

References

31