Exceptional negative thermal expansion in isoreticular metal-organic frameworks

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

249 Scopus citations


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 thermal-expansion coefficients over their full temperature ranges of stability.

Original languageEnglish (US)
Pages (from-to)4496-4499
Number of pages4
JournalAngewandte Chemie - International Edition
Issue number24
StatePublished - 2007


  • Adsorption
  • Computer chemistry
  • Metal-organic frameworks
  • Nanoporous materials
  • Negative thermal expansion

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)


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