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 Threlfall; Thomas 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

doi:10.1039/c5fd90038g

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 journal › Comment/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 language	English
Pages (from-to)	383-420
Number of pages	38
Journal	Faraday Discussions
Volume	179
Early online date	17 Jun 2015
DOIs	https://doi.org/10.1039/c5fd90038g
Publication status	Published - 1 Jul 2015

Keywords

crystal structures
organic molecules
NEXAFS

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10.1039/c5fd90038g

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Sun, C. C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., ... Salvalaglio, M. (2015). Solvent and additive interactions as determinants in the nucleation pathway: general discussion. Faraday Discussions, 179, 383-420. https://doi.org/10.1039/c5fd90038g

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

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title = "Solvent and additive interactions as determinants in the nucleation pathway: general discussion",

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.",

keywords = "crystal structures, organic molecules, NEXAFS",

author = "Sun, {Changquan Calvin} and Wenhao Sun and Sarah Price and Colan Hughes and {Ter Horst}, Joop and St{\'e}phane Veesler and Ken Lewtas and Allan Myerson and Haihua Pan and Gerard Coquerel and {Van Den Ende}, Joost and Hugo Meekes and Marco Mazzotti and Ian Rosbottom and Francis Taulelle and Simon Black and Alasdair Mackenzie and Sophie Janbon and Peter Vekilov and Terence Threlfall and Thomas Turner and Kevin Back and Herma Cuppen and Dimitrios Toroz and Jan Sefcik and Jessica Lovelock and Robert Hammond and Nadine Candoni and Elena Simone and Martin Ward and Bertran, {Celso Aparecido} and Thomas Vetter and Richard Sear and {De Yoreo}, Jim and Roger Davey and Jamshed Anwar and Erik Santiso and Wu, {David T.} and Kevin Roberts and Baron Peters and Sven Schroeder and Franca Jones and Ake Rasmuson and Helmut C{\"o}lfen and Jacek Zeglinski and Matteo Salvalaglio",

year = "2015",

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doi = "10.1039/c5fd90038g",

language = "English",

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Sun, CC, Sun, W, Price, S, Hughes, C, Ter Horst, J, Veesler, S, Lewtas, K, Myerson, A, Pan, H, Coquerel, G, Van Den Ende, J, Meekes, H, Mazzotti, M, Rosbottom, I, Taulelle, F, Black, S, Mackenzie, A, Janbon, S, Vekilov, P, Threlfall, T, Turner, T, Back, K, Cuppen, H, Toroz, D, Sefcik, J, Lovelock, J, Hammond, R, Candoni, N, Simone, E, Ward, M, Bertran, CA, Vetter, T, Sear, R, De Yoreo, J, Davey, R, Anwar, J, Santiso, E, Wu, DT, Roberts, K, Peters, B, Schroeder, S, Jones, F, Rasmuson, A, Cölfen, H, Zeglinski, J & Salvalaglio, M 2015, 'Solvent and additive interactions as determinants in the nucleation pathway: general discussion', Faraday Discussions, vol. 179, pp. 383-420. https://doi.org/10.1039/c5fd90038g

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

In: Faraday Discussions, Vol. 179, 01.07.2015, p. 383-420.

Research output: Contribution to journal › Comment/debate

TY - JOUR

T1 - Solvent and additive interactions as determinants in the nucleation pathway

T2 - general discussion

AU - Sun, Changquan Calvin

AU - Sun, Wenhao

AU - Price, Sarah

AU - Hughes, Colan

AU - Ter Horst, Joop

AU - Veesler, Stéphane

AU - Lewtas, Ken

AU - Myerson, Allan

AU - Pan, Haihua

AU - Coquerel, Gerard

AU - Van Den Ende, Joost

AU - Meekes, Hugo

AU - Mazzotti, Marco

AU - Rosbottom, Ian

AU - Taulelle, Francis

AU - Black, Simon

AU - Mackenzie, Alasdair

AU - Janbon, Sophie

AU - Vekilov, Peter

AU - Threlfall, Terence

AU - Turner, Thomas

AU - Back, Kevin

AU - Cuppen, Herma

AU - Toroz, Dimitrios

AU - Sefcik, Jan

AU - Lovelock, Jessica

AU - Hammond, Robert

AU - Candoni, Nadine

AU - Simone, Elena

AU - Ward, Martin

AU - Bertran, Celso Aparecido

AU - Vetter, Thomas

AU - Sear, Richard

AU - De Yoreo, Jim

AU - Davey, Roger

AU - Anwar, Jamshed

AU - Santiso, Erik

AU - Wu, David T.

AU - Roberts, Kevin

AU - Peters, Baron

AU - Schroeder, Sven

AU - Jones, Franca

AU - Rasmuson, Ake

AU - Cölfen, Helmut

AU - Zeglinski, Jacek

AU - Salvalaglio, Matteo

PY - 2015/7/1

Y1 - 2015/7/1

N2 - 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.

AB - 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.

KW - crystal structures

KW - organic molecules

KW - NEXAFS

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U2 - 10.1039/c5fd90038g

DO - 10.1039/c5fd90038g

M3 - Comment/debate

AN - SCOPUS:84937716232

VL - 179

SP - 383

EP - 420

JO - Faraday Discussions

JF - Faraday Discussions

SN - 1359-6640

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