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

Sun, Changquan Calvin and Sun, Wenhao and Price, Sarah and Hughes, Colan and Ter Horst, Joop and Veesler, Stéphane and Lewtas, Ken and Myerson, Allan and Pan, Haihua and Coquerel, Gerard and Van Den Ende, Joost and Meekes, Hugo and Mazzotti, Marco and Rosbottom, Ian and Taulelle, Francis and Black, Simon and Mackenzie, Alasdair and Janbon, Sophie and Vekilov, Peter and Threlfall, Terence and Turner, Thomas and Back, Kevin and Cuppen, Herma and Toroz, Dimitrios and Sefcik, Jan and Lovelock, Jessica and Hammond, Robert and Candoni, Nadine and Simone, Elena and Ward, Martin and Bertran, Celso Aparecido and Vetter, Thomas and Sear, Richard and De Yoreo, Jim and Davey, Roger and Anwar, Jamshed and Santiso, Erik and Wu, David T. and Roberts, Kevin and Peters, Baron and Schroeder, Sven and Jones, Franca and Rasmuson, Ake and Cölfen, Helmut and Zeglinski, Jacek and Salvalaglio, Matteo (2015) Solvent and additive interactions as determinants in the nucleation pathway : general discussion. Faraday Discussions, 179. pp. 383-420. ISSN 1359-6640

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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.