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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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  • Publication . Article . 2020
    Closed Access
    Authors: 
    Mihails Arhangelskis; Filip Topić; Poppy Hindle; Ricky Tran; Andrew J. Morris; Dominik Cinčić; Tomislav Friščić;

    doi: 10.1039/d0cc02935a

    pmid: 32573566

    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.

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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.
1 Research products, page 1 of 1
  • Publication . Article . 2020
    Closed Access
    Authors: 
    Mihails Arhangelskis; Filip Topić; Poppy Hindle; Ricky Tran; Andrew J. Morris; Dominik Cinčić; Tomislav Friščić;

    doi: 10.1039/d0cc02935a

    pmid: 32573566

    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.

    Average popularity
    Average popularity In bottom 99%
    Popularity: Citation-based measure reflecting the current impact.
    Average influence
    Average influence In bottom 99%
    Influence: Citation-based measure reflecting the total impact.
    addAdd to  ORCID orcid