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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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  • 010405 organic chemistry
  • PL

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  • Closed Access
    Authors: 
    Mihails Arhangelskis; Filip Topić; Poppy Hindle; Ricky Tran; Andrew J. Morris; Dominik Cinčić; Tomislav Friščić;
    Publisher: Royal Society of Chemistry (RSC)
    Country: Croatia
    Project: NSERC , HRZZ | New building blocks for t... (IP-2019-04-1868)

    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
  • Closed Access
    Authors: 
    Mihails Arhangelskis; Filip Topić; Poppy Hindle; Ricky Tran; Andrew J. Morris; Dominik Cinčić; Tomislav Friščić;
    Publisher: Royal Society of Chemistry (RSC)
    Country: Croatia
    Project: NSERC , HRZZ | New building blocks for t... (IP-2019-04-1868)

    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.