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Publication - Dr Simon Hall

    An Experimental and Computational Study into the Crystallisation Propensity of 2nd Generation Sulflower

    Citation

    Jensen, TT, Hall, C, Potticary, JL, Andrusenko, I, Gemmi, M & Hall, SR, 2019, ‘An Experimental and Computational Study into the Crystallisation Propensity of 2nd Generation Sulflower’. Journal of the Chemical Society: Chemical Communications.

    Abstract

    The crystallisation propensity of the newly synthesised molecule
    persulfurated coronene has been investigated through a number of
    experimental methods. Electrostatic potential calculations and
    multi-molecular optimisations show that face-face interactions are
    far more favorable than edge-face interactions, severely restricting
    the ability of the molecule to crystallise.

    Full details in the University publications repository