An experimental and computational study into the crystallisation propensity of 2nd generation sulflower. Issue 97 (21st November 2019)

• Record Type: Journal Article
• Authors: Jensen, Torsten T.; Hall, Charlie L.; Potticary, Jason; Andrusenko, Iryna; Gemmi, Mauro; Hall, Simon R.
• Is Part Of: Chemical communications. Volume 55:Issue 97(2019)
• Page Start: 14586
• Page End: 14589
• Publication Date: 2019-11-21
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c9cc08346d
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Persulfurated coronene cannot readily nucleate or crystallise due to its preference for face–face over edge–face interactions. 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.