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Focus topic Metal Organic Frameworks Science is evolving quickly merging different disciplines Metal-organic frameworks (MOFs) are crystalline compounds of metal ... – PowerPoint PPT presentation

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Title: Focus topic


1
  • 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

3
German universities with RD papers on MOFs
4
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

5
The basic structure for searching
6
Is it safe to limit here to Coordination
Compounds only?
7
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
8
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
9
Closely and loosely associated tautomers
Closely
Loosely
10
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
13
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?
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