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

doi:10.1039/C9CC08346D

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

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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 language	English
Pages (from-to)	14586-14589
Number of pages	4
Journal	Journal of the Chemical Society: Chemical Communications
Volume	55
Issue number	97
DOIs	https://doi.org/10.1039/C9CC08346D
Publication status	Published - 14 Nov 2019

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This is the author accepted manuscript (AAM). The final published version (version of record) is available online via Royal Society of Chemistry at https://pubs.rsc.org/en/content/articlelanding/2019/cc/c9cc08346d#!divAbstract. Please refer to any applicable terms of use of the publisher.
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title = "An Experimental and Computational Study into the Crystallisation Propensity of 2nd Generation Sulflower",

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.",

author = "Jensen, {Torsten T} and Charlie Hall and Potticary, {Jason L} and Iryna Andrusenko and Mauro Gemmi and Hall, {Simon R}",

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AU - Jensen, Torsten T

AU - Hall, Charlie

AU - Potticary, Jason L

AU - Andrusenko, Iryna

AU - Gemmi, Mauro

AU - Hall, Simon R

PY - 2019/11/14

Y1 - 2019/11/14

N2 - 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.

AB - 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.

U2 - 10.1039/C9CC08346D

DO - 10.1039/C9CC08346D

M3 - Article (Academic Journal)

SN - 0022-4936

VL - 55

SP - 14586

EP - 14589

JO - Journal of the Chemical Society: Chemical Communications

JF - Journal of the Chemical Society: Chemical Communications

IS - 97

ER -

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

Abstract

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