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New building blocks for the supramolecular design of complex multi-component molecular crystals based on halogen bonds (IP-2019-04-1868)
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  • Closed Access English
    Authors: 
    Mihails Arhangelskis; Filip Topić; Poppy Hindle; Ricky Tran; Andrew J. Morris; Dominik Cinčić; Tomislav Friščić;
    Country: Croatia
    Project: HRZZ | New building blocks for t... (IP-2019-04-1868), NSERC

    Mechanochemical re-investigation of the halogen-bonded cocrystallisation of 1, 4- diazabicyclo[2.2.2]-octane and 1, 2- diiodotetrafluorobenzene revealed an unexpectedly complex system with three distinct cocrystal compositions, one of which also exhibits temperature-dependent polymorphism. This provided an opportunity to experimentally test the ability of dispersion-corrected periodic density functional theory (DFT) to not only explain the formation, but also predict the interconversion between halogen-bonded cocrystals of different stoichiometries.

  • Closed Access English
    Authors: 
    Vinko Nemec; Tomislav Piteša; Tomislav Friščić; Dominik Cinčić;
    Country: Croatia
    Project: NSERC , HRZZ | New building blocks for t... (IP-2019-04-1868), HRZZ | Crystal engineering of mu... (IP-2014-09-7367)

    We explore the halogen bond acceptor potential of the morpholinyl oxygen atom in the synthesis of cocrystals involving organic and metal−organic units, by using N-aminomorpholine either as a potential halogen bond acceptor or as a reagent to insert a morpholine moiety into larger organic and copper(II)-based metal−organic building blocks. Challenged against four well-known halogen bond donor molecules differing in binding geometry and composition, these three morpholine containing units have yielded a total of seven previously not reported cocrystals, of which six (86%) exhibited the formation of I···O or Br···O halogen bonds to the morpholinyl oxygen atom. The results illustrate the possibility to systematically insert and use a morpholine group as an efficient halogen bond acceptor into organic and metal−organic structures, thus enabling cocrystal formation.

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New building blocks for the supramolecular design of complex multi-component molecular crystals based on halogen bonds (IP-2019-04-1868)
Include:
The following results are related to Canada. Are you interested to view more results? Visit OpenAIRE - Explore.
2 Research products, page 1 of 1
  • Closed Access English
    Authors: 
    Mihails Arhangelskis; Filip Topić; Poppy Hindle; Ricky Tran; Andrew J. Morris; Dominik Cinčić; Tomislav Friščić;
    Country: Croatia
    Project: HRZZ | New building blocks for t... (IP-2019-04-1868), NSERC

    Mechanochemical re-investigation of the halogen-bonded cocrystallisation of 1, 4- diazabicyclo[2.2.2]-octane and 1, 2- diiodotetrafluorobenzene revealed an unexpectedly complex system with three distinct cocrystal compositions, one of which also exhibits temperature-dependent polymorphism. This provided an opportunity to experimentally test the ability of dispersion-corrected periodic density functional theory (DFT) to not only explain the formation, but also predict the interconversion between halogen-bonded cocrystals of different stoichiometries.

  • Closed Access English
    Authors: 
    Vinko Nemec; Tomislav Piteša; Tomislav Friščić; Dominik Cinčić;
    Country: Croatia
    Project: NSERC , HRZZ | New building blocks for t... (IP-2019-04-1868), HRZZ | Crystal engineering of mu... (IP-2014-09-7367)

    We explore the halogen bond acceptor potential of the morpholinyl oxygen atom in the synthesis of cocrystals involving organic and metal−organic units, by using N-aminomorpholine either as a potential halogen bond acceptor or as a reagent to insert a morpholine moiety into larger organic and copper(II)-based metal−organic building blocks. Challenged against four well-known halogen bond donor molecules differing in binding geometry and composition, these three morpholine containing units have yielded a total of seven previously not reported cocrystals, of which six (86%) exhibited the formation of I···O or Br···O halogen bonds to the morpholinyl oxygen atom. The results illustrate the possibility to systematically insert and use a morpholine group as an efficient halogen bond acceptor into organic and metal−organic structures, thus enabling cocrystal formation.