Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

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. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2007/z700218_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.