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

Torsten T Jensen, Charlie Hall, Jason L Potticary, Iryna Andrusenko, Mauro Gemmi, Simon R Hall

Research output: Contribution to journalArticle (Academic Journal)peer-review

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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.
Original languageEnglish
Pages (from-to)14586-14589
Number of pages4
JournalJournal of the Chemical Society: Chemical Communications
Volume55
Issue number97
DOIs
Publication statusPublished - 14 Nov 2019

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