Solvent and additive interactions as determinants in the nucleation pathway: general discussion

Changquan Calvin Sun, Wenhao Sun, Sarah Price, Colan Hughes, Joop Ter Horst, Stéphane Veesler, Ken Lewtas, Allan Myerson, Haihua Pan, Gerard Coquerel, Joost Van Den Ende, Hugo Meekes, Marco Mazzotti, Ian Rosbottom, Francis Taulelle, Simon Black, Alasdair Mackenzie, Sophie Janbon, Peter Vekilov, Terence ThrelfallThomas Turner, Kevin Back, Herma Cuppen, Dimitrios Toroz, Jan Sefcik, Jessica Lovelock, Robert Hammond, Nadine Candoni, Elena Simone, Martin Ward, Celso Aparecido Bertran, Thomas Vetter, Richard Sear, Jim De Yoreo, Roger Davey, Jamshed Anwar, Erik Santiso, David T. Wu, Kevin Roberts, Baron Peters, Sven Schroeder, Franca Jones, Ake Rasmuson, Helmut Cölfen, Jacek Zeglinski, Matteo Salvalaglio

Research output: Contribution to journalComment/debate

8 Citations (Scopus)

Abstract

Sarah Price opened a general discussion of the paper by Sven Schroeder: I have been generating the thermodynamically plausible crystal structures of organic molecules for many years, and back in 2004 we did a crystal structure prediction (CSP) study on imidazole1 and found that it was relatively straightforward. Following your paper, we have reclassified the low energy structures according to the tilt within the hydrogen-bonded chain and the relative direction of the chains. Although the observed structure was the global minimum, two other structures with a displacement of otherwise identical layers are very close in energy. Do you think that if imidazole had crystallised in one of these alternative structures it would be distinguishable by NEXAFS? This would be a very sensitive test of whether NEXAFS combined with CSP could be used in characterising crystal structures.
Original languageEnglish
Pages (from-to)383-420
Number of pages38
JournalFaraday Discussions
Volume179
Early online date17 Jun 2015
DOIs
Publication statusPublished - 1 Jul 2015

Keywords

  • crystal structures
  • organic molecules
  • NEXAFS

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