X-ray Raman scattering: a new in situ probe of molecular structure during nucleation and crystallization from liquid solutions

Al-Madhagi, Laila H.; Chang, Sin-Yuen; Balasubramanian, Mahalingam; Kroner, Anna B.; Shotton, Elizabeth J.; Willneff, Elizabeth A.; Mishra, Bhoopesh; Schroeder, Sven L. M.

doi:10.1039/C8CE00929E

Title: X-ray Raman scattering: a new in situ probe of molecular structure during nucleation and crystallization from liquid solutions

Journal Article · 05 November 2018 · CrystEngComm

DOI: https://doi.org/10.1039/C8CE00929E · OSTI ID:1474755

^[1];

^[2];

^[3]; Kroner, Anna B. ^[2];

^[2]; Willneff, Elizabeth A. ^[4]; Mishra, Bhoopesh ^[5];

^[1]

School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, UK, Diamond Light Source Ltd.
Diamond Light Source Ltd., Didcot, UK
Advanced Photon Source, Argonne National Laboratory, Argonne, USA
School of Design, The University of Leeds, Leeds LS2 9JT, UK
School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, UK, Department of Physics

X-ray Raman scattering (XRS) has been used for in situ probing of solute molecule speciation in solution during cooling crystallization.

View Journal Article

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: AstraZeneca PLC.; Diamond Light Source, UK; USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1474755

Journal Information:: CrystEngComm, Journal Name: CrystEngComm Journal Issue: 43 Vol. 20; ISSN CRECF4; ISSN 1466-8033

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (70)

Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation Anwar, Jamshed; Zahn, Dirk Angewandte Chemie International Edition, Vol. 50, Issue 9 https://doi.org/10.1002/anie.201000463	journal	January 2011
Nucleation of Organic Crystals-A Molecular Perspective Davey, Roger J.; Schroeder, Sven L. M.; ter Horst, Joop H. Angewandte Chemie International Edition, Vol. 52, Issue 8 https://doi.org/10.1002/anie.201204824	journal	January 2013
Chemical Speciation and Bond Lengths of Organic Solutes by Core-Level Spectroscopy: pH and Solvent Influence on p -Aminobenzoic Acid Stevens, Joanna S.; Gainar, Adrian; Suljoti, Edlira Chemistry - A European Journal, Vol. 21, Issue 19 https://doi.org/10.1002/chem.201405635	journal	March 2015
Quantitative analysis of complex amino acids and RGD peptides by X-ray photoelectron spectroscopy (XPS): Quantitative XPS analysis of amino acids and RGD peptides Stevens, Joanna S.; de Luca, Alba C.; Pelendritis, Michalis Surface and Interface Analysis, Vol. 45, Issue 8 https://doi.org/10.1002/sia.5261	journal	April 2013
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
A molecular beam study of the evaporation of water from a liquid jet Faubel, M.; Schlemmer, S.; Toennies, J. P. Zeitschrift f�r Physik D Atoms, Molecules and Clusters, Vol. 10, Issue 2-3 https://doi.org/10.1007/BF01384861	journal	June 1988
Minimally augmented Karlsruhe basis sets Zheng, Jingjing; Xu, Xuefei; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 128, Issue 3 https://doi.org/10.1007/s00214-010-0846-z	journal	December 2010
Molecular aggregation phenomena in solution: an energy dispersive X-ray diffraction study of concentrated imidazole water solutions Gontrani, Lorenzo; Caminiti, Ruggero; Bencivenni, Luigi Chemical Physics Letters, Vol. 301, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)00005-6	journal	February 1999
Self-association of imidazole and its methyl derivatives in aqueous solution. A study by ultraviolet spectroscopy Peral, F.; Gallego, E. Journal of Molecular Structure, Vol. 415, Issue 1-2 https://doi.org/10.1016/S0022-2860(97)00075-6	journal	August 1997
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling Neese, Frank Coordination Chemistry Reviews, Vol. 253, Issue 5-6 https://doi.org/10.1016/j.ccr.2008.05.014	journal	March 2009
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange Neese, Frank; Wennmohs, Frank; Hansen, Andreas Chemical Physics, Vol. 356, Issue 1-3 https://doi.org/10.1016/j.chemphys.2008.10.036	journal	February 2009
In situ XAFS Study of Palladium Electrodeposition at the Liquid/Liquid Interface Booth, Samuel G.; Chang, Sin-Yuen; Uehara, Akihiro Electrochimica Acta, Vol. 235 https://doi.org/10.1016/j.electacta.2017.03.059	journal	May 2017
Prenucleation clusters and non-classical nucleation Gebauer, Denis; Cölfen, Helmut Nano Today, Vol. 6, Issue 6 https://doi.org/10.1016/j.nantod.2011.10.005	journal	December 2011
A new imidazolylquinoline for organic thin film transistor Chen, Tsun-Ren; Yeh, Anchi; Chen, Jhy-Der Tetrahedron Letters, Vol. 46, Issue 9 https://doi.org/10.1016/j.tetlet.2004.12.139	journal	February 2005
NEXAFS Sensitivity to Bond Lengths in Complex Molecular Materials: A Study of Crystalline Saccharides Gainar, Adrian; Stevens, Joanna S.; Jaye, Cherno The Journal of Physical Chemistry B, Vol. 119, Issue 45 https://doi.org/10.1021/acs.jpcb.5b07159	journal	November 2015
Nucleation of First-Order Phase Transitions Oxtoby, David W. Accounts of Chemical Research, Vol. 31, Issue 2 https://doi.org/10.1021/ar9702278	journal	February 1998
Concerning the Relationship between Structural and Growth Synthons in Crystal Nucleation: Solution and Crystal Chemistry of Carboxylic Acids As Revealed through IR Spectroscopy Davey, R. J.; Dent, G.; Mughal, R. K. Crystal Growth & Design, Vol. 6, Issue 8 https://doi.org/10.1021/cg060058a	journal	August 2006
Nucleation Vekilov, Peter G. Crystal Growth & Design, Vol. 10, Issue 12 https://doi.org/10.1021/cg1011633	journal	December 2010
Proton Transfer, Hydrogen Bonding, and Disorder: Nitrogen Near-Edge X-ray Absorption Fine Structure and X-ray Photoelectron Spectroscopy of Bipyridine–Acid Salts and Co-crystals Stevens, Joanna S.; Newton, Lauren K.; Jaye, Cherno Crystal Growth & Design, Vol. 15, Issue 4 https://doi.org/10.1021/cg5018278	journal	March 2015
Photoemission from Liquid Aqueous Solutions Winter, Bernd; Faubel, Manfred Chemical Reviews, Vol. 106, Issue 4 https://doi.org/10.1021/cr040381p	journal	April 2006
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Experimental studies of the core excitation of imidazole, 4,5-dicyanoimidazole, and s-triazine Apen, Elizabeth; Hitchcock, Adam P.; Gland, John L. The Journal of Physical Chemistry, Vol. 97, Issue 26 https://doi.org/10.1021/j100128a019	journal	July 1993
Pseudoequivalent Nitrogen Atoms in Aqueous Imidazole Distinguished by Chemical Shifts in Photoelectron Spectroscopy Nolting, Dirk; Ottosson, Niklas; Faubel, Manfred Journal of the American Chemical Society, Vol. 130, Issue 26 https://doi.org/10.1021/ja8022384	journal	July 2008
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates Zimmermann, Nils E. R.; Vorselaars, Bart; Quigley, David Journal of the American Chemical Society, Vol. 137, Issue 41 https://doi.org/10.1021/jacs.5b08098	journal	October 2015
Solubilities, Partition Coefficients, Density, and Surface Tension for Imidazoles + Octan-1-ol or + Water or + n -Decane ^† Domańska, Urszula; Kozłowska, Marta Karolina; Rogalski, Marek Journal of Chemical & Engineering Data, Vol. 47, Issue 3 https://doi.org/10.1021/je0103014	journal	May 2002
X-ray Spectroscopy of Liquid Water Microjets Wilson, Kevin R.; Rude, Bruce S.; Catalano, Tony The Journal of Physical Chemistry B, Vol. 105, Issue 17 https://doi.org/10.1021/jp010132u	journal	May 2001
X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions Näslund, Lars-Åke; Edwards, David C.; Wernet, Philippe The Journal of Physical Chemistry A, Vol. 109, Issue 27 https://doi.org/10.1021/jp050413s	journal	July 2005
X-ray Absorption Spectroscopy Measurements of Liquid Water Näslund, L. -Å.; Lüning, J.; Ufuktepe, Y. The Journal of Physical Chemistry B, Vol. 109, Issue 28 https://doi.org/10.1021/jp052046q	journal	July 2005
The Relationship between Solution Structure and Crystal Nucleation: A Neutron Scattering Study of Supersaturated Methanolic Solutions of Benzoic Acid Burton, R. C.; Ferrari, E. S.; Davey, R. J. The Journal of Physical Chemistry B, Vol. 114, Issue 26 https://doi.org/10.1021/jp103099j	journal	July 2010
Identification of Protonation State by XPS, Solid-State NMR, and DFT: Characterization of the Nature of a New Theophylline Complex by Experimental and Computational Methods Stevens, Joanna S.; Byard, Stephen J.; Muryn, Christopher A. The Journal of Physical Chemistry B, Vol. 114, Issue 44 https://doi.org/10.1021/jp106465u	journal	November 2010
Universal Signature of Hydrogen Bonding in the Oxygen K -Edge Spectrum of Alcohols Pylkkänen, T.; Lehtola, J.; Hakala, M. The Journal of Physical Chemistry B, Vol. 114, Issue 41 https://doi.org/10.1021/jp106479a	journal	October 2010
Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments Liem, Steven Y.; Shaik, Majeed S.; Popelier, Paul L. A. The Journal of Physical Chemistry B, Vol. 115, Issue 39 https://doi.org/10.1021/jp2053234	journal	October 2011
Mode Recognition in UV Resonance Raman Spectra of Imidazole: Histidine Monitoring in Proteins Balakrishnan, Gurusamy; Jarzecki, Andrzej A.; Wu, Qiang The Journal of Physical Chemistry B, Vol. 116, Issue 31 https://doi.org/10.1021/jp305083t	journal	July 2012
Bonding of Histidine to Cerium Oxide Tsud, Nataliya; Acres, Robert G.; Iakhnenko, Marianna The Journal of Physical Chemistry B, Vol. 117, Issue 31 https://doi.org/10.1021/jp404385h	journal	July 2013
Saturation Behavior in X-ray Raman Scattering Spectra of Aqueous LiCl Juurinen, Iina; Pylkkänen, Tuomas; Ruotsalainen, Kari O. The Journal of Physical Chemistry B, Vol. 117, Issue 51 https://doi.org/10.1021/jp409528r	journal	December 2013
Ionization of Imidazole in the Gas Phase, Microhydrated Environments, and in Aqueous Solution Jagoda-Cwiklik, Barbara; Slavíček, Petr; Cwiklik, Lukasz The Journal of Physical Chemistry A, Vol. 112, Issue 16 https://doi.org/10.1021/jp711476g	journal	April 2008
The Electronic Structure and Adsorption Geometry of l -Histidine on Cu(110) Feyer, Vitaliy; Plekan, Oksana; Skála, Tomáš The Journal of Physical Chemistry B, Vol. 112, Issue 43 https://doi.org/10.1021/jp805671h	journal	October 2008
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model Barone, Vincenzo; Cossi, Maurizio The Journal of Physical Chemistry A, Vol. 102, Issue 11 https://doi.org/10.1021/jp9716997	journal	March 1998
Adsorption of Histidine and Histidine-Containing Peptides on Au(111) Feyer, Vitaliy; Plekan, Oksana; Tsud, Nataliya Langmuir, Vol. 26, Issue 11 https://doi.org/10.1021/la904684e	journal	June 2010
Femtosecond X-ray protein nanocrystallography Chapman, Henry N.; Fromme, Petra; Barty, Anton Nature, Vol. 470, Issue 7332, p. 73-77 https://doi.org/10.1038/nature09750	journal	February 2011
Detection and characterisation of sub-critical nuclei during reactive Pd metal nucleation by X-ray absorption spectroscopy Chang, S. -Y.; Gründer, Y.; Booth, S. G. CrystEngComm, Vol. 18, Issue 5 https://doi.org/10.1039/C5CE01883H	journal	January 2016
Intermolecular bonding of hemin in solution and in solid state probed by N K-edge X-ray spectroscopies Golnak, Ronny; Xiao, Jie; Atak, Kaan Physical Chemistry Chemical Physics, Vol. 17, Issue 43 https://doi.org/10.1039/C5CP04529K	journal	January 2015
Self-association of organic solutes in solution: a NEXAFS study of aqueous imidazole Thomason, M. J.; Seabourne, C. R.; Sattelle, B. M. Faraday Discussions, Vol. 179 https://doi.org/10.1039/C5FD00005J	journal	January 2015
Influence of TMAO and urea on the structure of water studied by inelastic X-ray scattering Sahle, Christoph J.; Schroer, Martin A.; Juurinen, Iina Physical Chemistry Chemical Physics, Vol. 18, Issue 24 https://doi.org/10.1039/C6CP01922F	journal	January 2016
Site-specific electronic structure of imidazole and imidazolium in aqueous solutions Meyer, F.; Blum, M.; Benkert, A. Physical Chemistry Chemical Physics, Vol. 20, Issue 12 https://doi.org/10.1039/C7CP07885D	journal	January 2018
Solution crystallisation via a submerged liquid–liquid phase boundary: oiling out Bonnett, P. E.; Carpenter, K. J.; Dawson, S. Chemical Communications, Issue 6 https://doi.org/10.1039/b212062c	journal	February 2003
Using a novel plug flow reactor for the in situ, simultaneous, monitoring of SAXS and WAXD during crystallisation from solution Alison, Harvey G.; Davey, Roger J.; Garside, John Physical Chemistry Chemical Physics, Vol. 5, Issue 22 https://doi.org/10.1039/b309309c	journal	January 2003
A 1H NMR study of crystal nucleation in solution Spitaleri, Andrea; Hunter, Christopher A.; McCabe, James F. CrystEngComm, Vol. 6, Issue 80 https://doi.org/10.1039/b407163h	journal	January 2004
The nucleation of inosine: the impact of solution chemistry on the appearance of polymorphic and hydrated crystal forms Chiarella, Renato A.; Gillon, Amy L.; Burton, Rebecca C. Faraday Discussions, Vol. 136 https://doi.org/10.1039/b616164m	journal	January 2007
Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential Shaik, Majeed S.; Liem, Steven Y.; Yuan, Yongna Physical Chemistry Chemical Physics, Vol. 12, Issue 45 https://doi.org/10.1039/c0cp00417k	journal	January 2010
Solvent structure and perturbations in solutions of chemical and biological importance Finney, J. L.; Soper, A. K. Chemical Society Reviews, Vol. 23, Issue 1 https://doi.org/10.1039/cs9942300001	journal	January 1994
Water ordering around methane during hydrate formation Koh, Carolyn A.; Wisbey, Robert P.; Wu, Xiaoping The Journal of Chemical Physics, Vol. 113, Issue 15 https://doi.org/10.1063/1.1288818	journal	October 2000
Investigation of volatile liquid surfaces by synchrotron x-ray spectroscopy of liquid microjets Wilson, Kevin R.; Rude, Bruce S.; Smith, Jared Review of Scientific Instruments, Vol. 75, Issue 3 https://doi.org/10.1063/1.1645656	journal	March 2004
Multielement spectrometer for efficient measurement of the momentum transfer dependence of inelastic x-ray scattering Fister, T. T.; Seidler, G. T.; Wharton, L. Review of Scientific Instruments, Vol. 77, Issue 6 https://doi.org/10.1063/1.2204581	journal	June 2006
The LERIX User Facility Seidler, G. T.; Fister, T. T.; Cross, J. O. X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference, AIP Conference Proceedings https://doi.org/10.1063/1.2644702	conference	January 2007
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Determination of intramolecular bond lengths in gas phase molecules from K shell shape resonances Sette, F.; Stöhr, J.; Hitchcock, A. P. The Journal of Chemical Physics, Vol. 81, Issue 11 https://doi.org/10.1063/1.447528	journal	December 1984
Crystal nucleation in the presence of a metastable critical point Talanquer, V.; Oxtoby, David W. The Journal of Chemical Physics, Vol. 109, Issue 1 https://doi.org/10.1063/1.476554	journal	July 1998
X-ray excited optical luminescence (XEOL) detection of x-ray absorption fine structure (XAFS) Soderholm, L.; Liu, G. K.; Antonio, Mark R. The Journal of Chemical Physics, Vol. 109, Issue 16 https://doi.org/10.1063/1.477320	journal	October 1998
X-ray Raman spectroscopy at the oxygen K edge of water and ice: Implications on local structure models Bergmann, U.; Wernet, Ph.; Glatzel, P. Physical Review B, Vol. 66, Issue 9 https://doi.org/10.1103/PhysRevB.66.092107	journal	September 2002
Isotope effects in liquid water probed by x-ray Raman spectroscopy Bergmann, U.; Nordlund, D.; Wernet, Ph. Physical Review B, Vol. 76, Issue 2 https://doi.org/10.1103/PhysRevB.76.024202	journal	July 2007
X-Ray Raman Spectroscopic Study of Water in the Condensed Phases Tse, John S.; Shaw, Dawn M.; Klug, Dennis D. Physical Review Letters, Vol. 100, Issue 9 https://doi.org/10.1103/PhysRevLett.100.095502	journal	March 2008
Fityk : a general-purpose peak fitting program Wojdyr, Marcin Journal of Applied Crystallography, Vol. 43, Issue 5 https://doi.org/10.1107/S0021889810030499	journal	September 2010
The crystal structure of imidazole at –150°C Martinez-Carrera, S. Acta Crystallographica, Vol. 20, Issue 6 https://doi.org/10.1107/S0365110X66001853	journal	November 1966
The crystal structure of imidazole by neutron diffraction at 20°C and –150°C Craven, B. M.; McMullan, R. K.; Bell, J. D. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 33, Issue 8 https://doi.org/10.1107/S0567740877008954	journal	August 1977
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
A miniature closed-circle flow cell for high photon flux X-ray scattering experiments Sahle, Ch. J.; Henriquet, C.; Schroer, M. A. Journal of Synchrotron Radiation, Vol. 22, Issue 6 https://doi.org/10.1107/S1600577515016331	journal	September 2015
Enhancement of Protein Crystal Nucleation by Critical Density Fluctuations Wolde, Pieter Rein ten; Frenkel, Daan Science, Vol. 277, Issue 5334, p. 1975-1978 https://doi.org/10.1126/science.277.5334.1975	journal	September 1997
Die Kristallstruktur von Imidazol, C ₃ N ₂ H ₄ , bei Zimmertemperatur Will, Georg Zeitschrift für Kristallographie, Vol. 129, Issue 1-4 https://doi.org/10.1524/zkri.1969.129.1-4.211	journal	May 1969
Imidazole, a New Tunable Reagent for Producing Nanocellulose, Part I: Xylan-Coated CNCs and CNFs Mao, Jia; Abushammala, Hatem; Hettegger, Hubert Polymers, Vol. 9, Issue 12 https://doi.org/10.3390/polym9100473	journal	September 2017

Similar Records

X-ray Raman scattering for bulk chemical and structural insight into green carbon

Journal Article · 2020 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1646928

Higgins, Luke J. R.; Sahle, Christoph J.; Balasubramanian, Mahalingam; +1 more

Noninvasive Synchrotron-Based X-ray Raman Scattering Discriminates Carbonaceous Compounds in Ancient and Historical Materials [In situ synchrotron-based X-Ray Raman scattering discriminates carbonaceous compounds in ancient and historical materials]

Journal Article · 2017 · Analytical Chemistry · OSTI ID:1457414

Gueriau, Pierre; Rueff, Jean -Pascal; Bernard, Sylvain; +8 more

Carbon speciation in organic fossils using 2D to 3D x-ray Raman multispectral imaging

Journal Article · 2019 · Science Advances · OSTI ID:1530613

Georgiou, Rafaella; Gueriau, Pierre; Sahle, Christoph J.; +6 more

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS

Title: X-ray Raman scattering: a new in situ probe of molecular structure during nucleation and crystallization from liquid solutions

Citation Formats

References (70)

Similar Records

Related Subjects