Focus topic

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• Focus topic Metal Organic Frameworks

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Science is evolving quickly merging different
disciplines

• Metal-organic frameworks (MOFs) are crystalline
  compounds of metal ion complexes that produce
  pores
• First synthesized in the 1990s
• The pores can be used to store gases like
  hydrogen or carbon dioxide
• MOFs also have been used as gas separation
  compounds and as sensors or catalysts
• The German DFG has a priority research
  project on MOFs

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German universities with RD papers on MOFs
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Search example Finding different MOF structures

• MOFs are mainly built as metal ion complexes
  coordinated to benzenedicarboxylic acids (or
  tricarboxylic acids
• CAS would have unique CAS Registry numbers for
  each metal complex depending on the structure
  provided in the publication
• The smart searching of metal containing
  compounds should be taken with care

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The basic structure for searching
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Is it safe to limit here to Coordination
Compounds only?
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What would be relevant but not seen as
coordination compounds?
Some common salts may be missed These could give
some MOF results if the author didnt specify the
final structure
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Precision Analyze gives closely related compounds
Conventional structure answers are the most
reliable for regular organic structure searches
but the closely and loosely associated tautomers
should be evaluated for metal-containing compound
queries
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Closely and loosely associated tautomers
Closely
Loosely
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Coordination compounds with no displayed
structures
Compounds can be retrieved by structure and
molecular formula they will not have predicted
properties
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Search of all metal complexes that could be MOFs
Only includes conventional structures
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Analyze by elements in these structures
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There are a few MOFs that have no structure
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Searched all references
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Refine by mof or metal organic framework"
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Categorize results I
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Categorize results II
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Categorize results III
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Categorize results IV
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Conclusions

• The limiter of Coordination Compounds includes
  all relevant complexes, but no salts
• If the type of coordination is relevant one bond
  should be drawn to avoid other types of
  coordination
• Coordination chemistry searching can be tricky in
  terms of structure smarts
• Precision analyze should be evaluated
• MOFs with benzenedicarboxylic acids provide 673
  references on the conventional structures
• The closely associated tautomers gave 42
  references for MOFs of which 25 were not in the
  673 set

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Focus topic Metal Organic Frameworks

• Questions?
• Comments?